UCSF

ZINC00967630

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 11 Yes

Popular Name: Anethole Anethole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104-46-1 , 157283-68-6 , 25679-28-1 , 4180-23-8 , CAS# 4180-23-8 , [104-46-1] , [157283-68-6] , [4180-23-8]

Other Names:

(+)-Fluprostenol isopropyl ester

(E)-1-(4-Methoxyphenyl)propene; (E)-1-methoxy-4-(1-propenyl)benzene; (E)-1-p-Methoxyphenylpropene; (E)-Anethol; (E)-Anethole; (E)-p-Propenylanisole; 1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene; 1-Methoxy-4-((1E)-1-propenyl)benzene; 1-Methoxy-4-(1-propeny

(E)-1-(4-Methoxyphenyl)propene; (E)-1-Methoxy-4-(1-propenyl)benzene; (E)-Anethole; (E)-p-Propenylanisole; Anethole; trans-4-(1-Propenyl)anisole; trans-p-Methoxy-beta-methylstyrene

(E)-1-(4-Methoxyphenyl)propene; (E)-1-Methoxy-4-(1-propenyl)benzene; 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene; CPD-9930; E-anethole; Oil of aniseed; anise camphor; isoestragole; p-Anethole; t-anethole; trans-Anethole

(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene

(E)-1-Methoxy-4-propenylbenzene

(Z)-anethole

1-(methyloxy)-4-[(1Z)-prop-1-en-1-yl]benzene; 1-Methoxy-4-(1-propenyl)benzene; 1-Methoxy-4-propenylbenzene; 1-Propene, 1-(4-methoxyphenyl)-; 1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene; 4-Methoxy-1-propenylbenzene; 4-Methoxypropenylbenzene; 4-Propenylanisole

1-Methoxy-4-(1-propenyl)benzene; 1-Methoxy-4-propenylbenzene; 1-Propene, 1-(4-methoxyphenyl)-; 4-Methoxy-1-propenylbenzene; 4-Methoxypropenylbenzene; 4-Propenylanisole; Anethol; Anisole, p-propenyl-; Benzene, 1-methoxy-4-(1-propenyl)-; Isoestragole; Kohle

1-Methoxy-4-(prop-1-en-1-yl)benzene

1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

104-46-1; Anethole (NF); D02377

Anethole (NF)

Anethole; C10428; t-Anethole; trans-Anethole

Anethole;Anise camphor;p-Propenylanisole

cis-Anethol

Isopropyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoate

MFCD00009284

MONASIRUP

NA

trans-4-Propenylanisole

trans-Anethole

trans-Anethole, 98+%

trans-Anethole, 98+%, stab.

trans-Anethole, 99%

Travoprost

Download: MOL2 SDF SMILES Flexibase

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Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 5.76 -3.57 0 1 0 9 148.205 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 16 - 18 Enamine Building Blocks
MP 16...18 Enamine Building Blocks
MP 20-21° Oakwood Chemical
Melting_Point 20-23? Alfa-Aesar
Melting_Point 20-23° Alfa-Aesar
Mp [°C] 23 Acros Organics
Boiling_Point 232-235? Alfa-Aesar
Boiling_Point 232-235° Alfa-Aesar
BP [°C] 234 - 237 Acros Organics
BP 234-237° Oakwood Chemical
BP 235 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
UniProt Database Links AIMT1_PIMAN ChEBI
Target Caspase-3(P42574)&Cytochrome P450 1B1(Q16678)&Nuclear factor of activated T-cells, cytoplasmic 3(Q12968)&Transcription factor p65(Q04206)&Tumor necrosis factor(P01375)&Interleukin-1 beta(P01584)&Interleukin-6(P05231)&Prostaglandin G/H synthase 2(P35354)&N Herbal Ingredients Targets
Patent Database Links EP1990639; US2002119909; US2007184133; US2007196453; US2007224128; US2007224261; US2007258894; WO2007103474 ChEBI
Therapy expectorant, gastric stimulant, insecticide SMDC Pharmakon
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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