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Name |
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel-
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Molecular Formula | C10H18O | |
IUPAC Name* |
(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol
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SMILES |
CC1=C[C@@H]([C@@H](CC1)C(C)C)O
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InChI |
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1
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InChIKey |
HPOHAUWWDDPHRS-UWVGGRQHSA-N
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Synonyms |
cis-Piperitol; (+)-cis-Piperitol; 16721-38-3; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel-; cis-p-Menth-1-en-3-ol; p-Menth-1-en-3-ol, cis-; (1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol; p-Menth-1-en-3-ol, cis-(+)-; FEMA No. 3179, cis-(+)-; p-Menth-1-en-3-ol, (3R,4S)-; 38KW3EQO0M; cis-6-(Isopropyl)-3-methylcyclohex-2-en-1-ol; (1R,6S)-6-Isopropyl-3-methyl-cyclohex-2-en-1-ol; G7666796PG; p-Menth-1-en-3-ol, cis-(+/-)-; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, cis-; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-; 2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R-cis)-; 34350-53-3; (+/-)-cis-Piperitol; UNII-38KW3EQO0M; d-cis-Piperitol; (Z)-Piperitol; SCHEMBL1301004; UNII-G7666796PG; DTXSID90884932; CHEBI:167403; EINECS 240-775-4; FEMA NO. 3179, CIS-(+/-)-; 6-Isopropyl-3-methyl-2-cyclohexen-1-ol-, cis-; Q63408709; 3-METHYL-6-(1-METHYLETHYL)-2-CYCLOGEXEN-1-OL
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CAS | 16721-38-3 | |
PubChem CID | 85567 | |
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: | 154.25 | ALogp: | 2.1 |
HBD: | 1 | HBA: | 1 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
Heavy Atoms: | 11 | QED Weighted: | 0.575 |
Caco-2 Permeability: | -4.28 | MDCK Permeability: | 0.00001570 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.45 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.958 |
30% Bioavailability (F30%): | 0.746 |
Blood-Brain-Barrier Penetration (BBB): | 0.52 | Plasma Protein Binding (PPB): | 92.74% |
Volume Distribution (VD): | 1.623 | Fu: | 6.00% |
CYP1A2-inhibitor: | 0.384 | CYP1A2-substrate: | 0.464 |
CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.841 |
CYP2C9-inhibitor: | 0.111 | CYP2C9-substrate: | 0.829 |
CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.166 |
CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.383 |
Clearance (CL): | 7.775 | Half-life (T1/2): | 0.556 |
hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.371 |
Drug-inuced Liver Injury (DILI): | 0.262 | AMES Toxicity: | 0.029 |
Rat Oral Acute Toxicity: | 0.132 | Maximum Recommended Daily Dose: | 0.024 |
Skin Sensitization: | 0.088 | Carcinogencity: | 0.213 |
Eye Corrosion: | 0.06 | Eye Irritation: | 0.765 |
Respiratory Toxicity: | 0.131 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000763 | 1.000 | D04CSZ | 0.381 | ||||
ENC000800 | 0.489 | D0O1UZ | 0.227 | ||||
ENC002227 | 0.489 | D0P1FO | 0.224 | ||||
ENC002017 | 0.469 | D06GIP | 0.208 | ||||
ENC002224 | 0.458 | D0P4MT | 0.183 | ||||
ENC001072 | 0.458 | D06PSS | 0.177 | ||||
ENC000339 | 0.458 | D0R2KF | 0.176 | ||||
ENC002223 | 0.458 | D0S0AS | 0.171 | ||||
ENC000831 | 0.458 | D06PTA | 0.171 | ||||
ENC000165 | 0.415 | D04GJN | 0.169 |