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Name |
Carotol
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Molecular Formula | C15H26O | |
IUPAC Name* |
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
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SMILES |
CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C
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InChI |
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
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InChIKey |
XZYQCFABZDVOPN-ILXRZTDVSA-N
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Synonyms |
Carotol; 465-28-1; (+)-Carotol; (+)-8-Daucen-5-ol; NT5C9M36DE; Carotol, (+)-; UNII-NT5C9M36DE; CAROTOL [MI]; CHEBI:3431; SCHEMBL6514107; DTXSID101318114; ZINC1729384; LMPR0103550001; (3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol; 3aalpha(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3alpha-isopropyl-6,8aalpha-dimethyl-, (+)-; C09628; Q5045553; (3R,3AS,8AR)-2,3,4,5,8,8A-HEXAHYDRO-6,8A-DIMETHYL-3-(1-METHYLETHYL)-3A(1H)-AZULENOL; 3A(1H)-AZULENOL, 2,3,4,5,8,8A-HEXAHYDRO-6,8A-DIMETHYL-3-(1-METHYLETHYL)-, (3R,3AS,8AR)-; 3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3alpha,3aalpha,8aalpha))-
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CAS | 465-28-1 | |
PubChem CID | 442347 | |
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: | 222.37 | ALogp: | 3.6 |
HBD: | 1 | HBA: | 1 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.644 |
Caco-2 Permeability: | -4.399 | MDCK Permeability: | 0.00002230 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.642 |
30% Bioavailability (F30%): | 0.568 |
Blood-Brain-Barrier Penetration (BBB): | 0.098 | Plasma Protein Binding (PPB): | 96.67% |
Volume Distribution (VD): | 1.617 | Fu: | 3.09% |
CYP1A2-inhibitor: | 0.514 | CYP1A2-substrate: | 0.39 |
CYP2C19-inhibitor: | 0.399 | CYP2C19-substrate: | 0.9 |
CYP2C9-inhibitor: | 0.375 | CYP2C9-substrate: | 0.398 |
CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.2 |
CYP3A4-inhibitor: | 0.263 | CYP3A4-substrate: | 0.513 |
Clearance (CL): | 11.771 | Half-life (T1/2): | 0.168 |
hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.1 |
Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.026 |
Skin Sensitization: | 0.626 | Carcinogencity: | 0.327 |
Eye Corrosion: | 0.719 | Eye Irritation: | 0.938 |
Respiratory Toxicity: | 0.076 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000388 | 0.469 | D01CKY | 0.258 | ||||
ENC001637 | 0.469 | D07QKN | 0.250 | ||||
ENC003268 | 0.443 | D04GJN | 0.247 | ||||
ENC005115 | 0.406 | D0SC8F | 0.241 | ||||
ENC001824 | 0.400 | D0Z1XD | 0.238 | ||||
ENC001135 | 0.400 | D0Y7LD | 0.235 | ||||
ENC003502 | 0.392 | D0I2SD | 0.233 | ||||
ENC002017 | 0.387 | D04ATM | 0.231 | ||||
ENC000588 | 0.377 | D0K0EK | 0.229 | ||||
ENC001813 | 0.377 | D0L2LS | 0.227 |