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Name |
trans-4-hydroxyscytalone
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Molecular Formula | C10H10O5 | |
IUPAC Name* |
3,4,6,8-tetrahydroxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
O=C1CC(O)C(O)c2cc(O)cc(O)c21
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InChI |
InChI=1S/C10H10O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,8,10-12,14-15H,3H2/t8-,10+/m0/s1
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InChIKey |
BHKWJBLOULPVEY-WCBMZHEXSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 210.18 | ALogp: | 0.1 |
HBD: | 4 | HBA: | 5 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 15 | QED Weighted: | 0.499 |
Caco-2 Permeability: | -5.282 | MDCK Permeability: | 0.00000466 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.059 |
Human Intestinal Absorption (HIA): | 0.458 | 20% Bioavailability (F20%): | 0.95 |
30% Bioavailability (F30%): | 0.997 |
Blood-Brain-Barrier Penetration (BBB): | 0.422 | Plasma Protein Binding (PPB): | 49.12% |
Volume Distribution (VD): | 1.108 | Fu: | 55.94% |
CYP1A2-inhibitor: | 0.148 | CYP1A2-substrate: | 0.093 |
CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.062 |
CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.756 |
CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.232 |
CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.094 |
Clearance (CL): | 12.293 | Half-life (T1/2): | 0.691 |
hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.052 |
Drug-inuced Liver Injury (DILI): | 0.547 | AMES Toxicity: | 0.408 |
Rat Oral Acute Toxicity: | 0.202 | Maximum Recommended Daily Dose: | 0.121 |
Skin Sensitization: | 0.517 | Carcinogencity: | 0.033 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.399 |
Respiratory Toxicity: | 0.389 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
D07MGA | 0.365 | ||||||
D07EXH | 0.280 | ||||||
D04AIT | 0.273 | ||||||
D0K8KX | 0.266 | ||||||
D0AZ8C | 0.243 | ||||||
D0Z1FX | 0.222 | ||||||
D0R6BI | 0.222 | ||||||
D0R9WP | 0.216 | ||||||
D0I9HF | 0.215 | ||||||
D0I3RO | 0.215 |