Note Type	Comments	Provided By
biological_source	Widespread in plants, free and as glycosides. Found by Bate-Smith in 66% of investigated dicotyledonous and 50% of investigated monocotyledonous plant spp.	ZereneX Building Blocks
ALOGPS_SOLUBILITY	1.61e+00 g/l	DrugBank-experimental
Mp [°C]	194 - 198	Acros Organics
M.P	209-210 C	Indofine Natural Products
MP	209-210o C	Indofine
MP	211 - 213	Enamine Building Blocks
M.P	211-213 °C	Indofine Natural Products
MP	211-213 °C (dec.)(lit.)	Indofine
UniProt Database Links	5MAT1_SALSN; 5MAT2_SALSN; ANMT_RUTGR; CGT_FRAAN; CHOMT_MEDSA; COMT1_AMMMJ; COMT1_CAPAN; COMT1_CAPCH; COMT1_CATRO; COMT1_CLABR; COMT1_COFCA; COMT1_EUCGL; COMT1_EUCGU; COMT1_MAIZE; COMT1_MEDSA; COMT1_OCIBA; COMT1_POPKI; COMT1_POPTM; COMT1_PRUDU; COMT1_ROSCH	ChEBI
purity	9.500000000000000e+001	Enamine Building Blocks
Purity	95%	Fluorochem
Purity	99%	APIChem
biological_use	Anti-HIV	IBScreen Bioactives
biological_use	Antineoplastic agent	IBScreen Bioactives IBScreen Bioactives
biological_use	Antioxidant	IBScreen Bioactives
Melting_Point	ca 202? dec.	Alfa-Aesar
Melting_Point	ca 202° dec.	Alfa-Aesar
mechanism	Carcinogenic inhibitor	IBScreen Bioactives
biological_use	Choleretic and hepatotropic activity	IBScreen Bioactives
UniProt Database Links	COMT1_AMMMJ; COMT1_CAPAN; COMT1_CAPCH; COMT1_CATRO; COMT1_CLABR; COMT1_COFCA; COMT1_EUCGL; COMT1_EUCGU; COMT1_MAIZE; COMT1_MEDSA; COMT1_OCIBA; COMT1_POPKI; COMT1_POPTM; COMT1_PRUDU; COMT1_ROSCH; COMT1_SACOF; COMT1_ZINVI; COMT2_OCIBA; COMT2_POPTM; COMT3_PO	ChEBI
Patent Database Links	EP1559421; EP1602652; EP1621194; EP1757324; EP1806123; EP1810671; EP1813262; EP1859835; EP1911358; EP1917960; EP1932514; EP1932516; EP1932517; EP1935419; EP1997501; US2001042341; US2002187207; US2003149097; US2004023890; US2004171682; US2004266999; US2006	ChEBI
SOLUBILITY	ethanol: 50 mg/mL	Indofine Natural Products
Target	G2/mitotic-specific cyclin-B1(P14635)&Apoptosis regulator Bcl-2(P10415)&Cellular tumor antigen p53(P04637)&Apoptosis regulator BAX(Q07812)&Caspase-3(P42574)&Arachidonate 12-lipoxygenase, 12S-type(P18054)&Myeloperoxidase(P05164)&Vascular endothelial growth	Herbal Ingredients Targets
SOLUBILITY	Gives a clear solution in methanol	Indofine
H phrase	H351: Suspected of causing cancer	Acros Organics
H phrase	H351: Suspected of causing cancer; H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H361: Suspected of damaging fertility or the unborn child	Acros Organics
APPEARANCE	Merck Index 12, 1673	Indofine Natural Products
Target	Others	Selleck Chemicals
P phrase	P281: Use personal protective equipment as required	Acros Organics
P phrase	P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P304 + P340: IF INHALED: Remove to fresh air	Acros Organics
R phrase	R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
R phrase	R36/37/38: Irritating to eyes, respiratory system and skin.; R40: Limited evidence of a carcinogenic effect.; R63: Possible risk of harm to the unborn child.	Acros Organics
SOLUBILITY	RTECS# GD8950000; From coffee seeds	Indofine Natural Products
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
Patent Database Links	US2004101523	ChEBI
Hazard	XN: Harmful	Acros Organics
APPEARANCE	yellow to tan	Indofine Natural Products

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	2380	0.61	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9060	0.54	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	8710	0.54	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	1610	0.62	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	10000	0.54	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6490	0.56	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9080	0.54	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	7330	0.55	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	6420	0.56	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	7870	0.55	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.59	Binding ≤ 10μM
O49150-1-E	5-lipoxygenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.58	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	3060	0.59	Binding ≤ 10μM
Z100766-1-O	Radical Scavenging Activity (cluster #1 Of 2), Other	Other	2900	0.60	Functional ≤ 10μM
Z50185-2-O	Staphylococcus Aureus (cluster #2 Of 4), Other	Other	2780	0.60	Functional ≤ 10μM
Z50186-1-O	Staphylococcus Epidermidis (cluster #1 Of 2), Other	Other	2780	0.60	Functional ≤ 10μM
Z50594-8-O	Mus Musculus (cluster #8 Of 9), Other	Other	190	0.72	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
O49150_SOLTU	O49150	5-lipoxygenase, Soltu	3000	0.59	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	2380	0.61	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	1610	0.62	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	10000	0.54	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	7870	0.55	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	6490	0.56	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	9080	0.54	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	7330	0.55	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	6420	0.56	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	9060	0.54	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	8710	0.54	Binding ≤ 10μM
PTN1_HUMAN	P18031	Protein-tyrosine Phosphatase 1B, Human	3060	0.59	Binding ≤ 10μM
LOX1_SOYBN	P08170	Seed Lipoxygenase-1, Soybn	3000	0.59	Binding ≤ 10μM
Z50594	Z50594	Mus Musculus	190	0.72	Functional ≤ 10μM
Z100766	Z100766	Radical Scavenging Activity	2800	0.60	Functional ≤ 10μM
Z50185	Z50185	Staphylococcus Aureus	2780	0.60	Functional ≤ 10μM
Z50186	Z50186	Staphylococcus Epidermidis	2780	0.60	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Erythrocytes take up carbon dioxide and release oxygen	Homo sapiens (CAH1_HUMAN)
Erythrocytes take up oxygen and release carbon dioxide	Homo sapiens (CAH1_HUMAN)
Growth hormone receptor signaling	Homo sapiens (PTN1_HUMAN)
Integrin alphaIIb beta3 signaling	Homo sapiens (PTN1_HUMAN)
Regulation of gene expression by Hypoxia-inducible Factor	Homo sapiens (CAH9_HUMAN)
Regulation of IFNA signaling	Homo sapiens (PTN1_HUMAN)
Regulation of IFNG signaling	Homo sapiens (PTN1_HUMAN)
Reversible hydration of carbon dioxide	Homo sapiens (CAH12_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (38)
Vendors (56)
Annotations (33)
Representations (1)
Notes (37)
Targets (17)
Clustered (17)
Reactome (8)
Rings (0)
Analogs (2)