|
Name |
Isosclerone
|
Molecular Formula | C10H10O3 | |
IUPAC Name* |
(4S)-4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
SMILES |
C1CC(=O)C2=C([C@H]1O)C=CC=C2O
|
|
InChI |
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1
|
|
InChIKey |
ZXYYTDCENDYKBR-ZETCQYMHSA-N
|
|
Synonyms |
Isosclerone; 54712-38-8; Isosclerone-; (-)-Regiolone; (S)-(+)-Isosclerone; (4S)-4,8-dihydroxytetralin-1-one; Isosclerone, (S)-(+)-; YF5MZ96X5K; CHEMBL3318321; (4S)-4,8-Dihydroxy-3,4-dihydronaphthalene-1(2H)-one; (S)-4,8-Dihydroxy-3,4-dihydronaphthalen-1(2H)-one; (4S)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone; 1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4S)-; (4S)-4,8-Dihydroxy-alpha-tetralone; (+)-REGIOLONE; UNII-YF5MZ96X5K; ISOSCLERONE, (S)-; SCHEMBL6281138; DTXSID801318296; (4s)-4,8-dihydroxy-1-tetralone; BDBM50049521; ZINC13460027; (4S)-4,8-DIHYDROXY-.ALPHA.-TETRALONE; (4S)-4,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one; (4S)-4,8-DIHYDROXY-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE
|
|
CAS | 54712-38-8 | |
PubChem CID | 13369486 | |
ChEMBL ID | CHEMBL3318321 |
Chemical Classification: |
|
|
---|
Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
---|---|---|---|---|---|---|---|---|
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 178.18 | ALogp: | 1.1 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 13 | QED Weighted: | 0.638 |
Caco-2 Permeability: | -4.576 | MDCK Permeability: | 0.00001390 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.142 |
Human Intestinal Absorption (HIA): | 0.147 | 20% Bioavailability (F20%): | 0.945 |
30% Bioavailability (F30%): | 0.993 |
Blood-Brain-Barrier Penetration (BBB): | 0.436 | Plasma Protein Binding (PPB): | 32.46% |
Volume Distribution (VD): | 0.823 | Fu: | 64.78% |
CYP1A2-inhibitor: | 0.211 | CYP1A2-substrate: | 0.502 |
CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.286 |
CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.818 |
CYP2D6-inhibitor: | 0.053 | CYP2D6-substrate: | 0.617 |
CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.264 |
Clearance (CL): | 8.312 | Half-life (T1/2): | 0.744 |
hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.132 |
Drug-inuced Liver Injury (DILI): | 0.145 | AMES Toxicity: | 0.477 |
Rat Oral Acute Toxicity: | 0.366 | Maximum Recommended Daily Dose: | 0.29 |
Skin Sensitization: | 0.435 | Carcinogencity: | 0.392 |
Eye Corrosion: | 0.008 | Eye Irritation: | 0.797 |
Respiratory Toxicity: | 0.263 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005241 | 1.000 | D07HBX | 0.286 | ||||
ENC005395 | 1.000 | D0H6QU | 0.274 | ||||
ENC004791 | 1.000 | D0A3ZU | 0.264 | ||||
ENC006050 | 0.714 | D0R8PX | 0.262 | ||||
ENC002458 | 0.667 | D00ZFP | 0.257 | ||||
ENC005720 | 0.636 | D06OMW | 0.254 | ||||
ENC004790 | 0.574 | D0Q5NX | 0.254 | ||||
ENC001083 | 0.574 | D09OQV | 0.250 | ||||
ENC005067 | 0.574 | D01WJL | 0.250 | ||||
ENC003360 | 0.574 | D04QZD | 0.250 |