UCSF

ZINC03874615

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: patulin patulin

Find On: PubMed — Wikipedia — Google

CAS Number: 149-29-1

Download: MOL2 SDF SMILES Flexibase

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) -0.39 0.94 -12.15 1 4 0 60 154.121 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 108 - 111 Acros Organics
UniProt Database Links ACSA_MYCS2; ACSA_MYCTU; CCL3_HUMAN; CCL4_HUMAN; CL3L1_HUMAN; EGC1_ARATH; EGC2_ARATH; EGC_CITJA; EXB10_MAIZE; EXB10_ORYSJ; EXB11_MAIZE; EXB11_ORYSJ; EXB12_ORYSJ; EXB13_ORYSJ; EXB14_ORYSJ; EXB15_ORYSJ; EXB16_ORYSJ; EXB17_ORYSJ; EXB18_ORYSJ; EXLA1_ARATH; EXL ChEBI
therap antibacterial MicroSource Spectrum
H phrase H311: Toxic in contact with skin Acros Organics
H phrase H311: Toxic in contact with skin; H331: Toxic if inhaled; H301: Toxic if swallowed Acros Organics
Notes Mycotoxin Apollo Scientific Bioactives
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G Acros Organics
R phrase R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Therapy seed germination inhibitor, antibacterial, carcinogen and teratogen SMDC MicroSource
Hazard T: Toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 3800 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9_9HEPC A3EZI9 Hepatitis C Virus NS3 Protease/helicase, 9hepc 3800 0.69 Binding ≤ 10μM

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