NPs Basic Information

Name
2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1R,6S)-rel-
Molecular Formula C10H18O
IUPAC Name*
(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol
SMILES
CC1=C[C@@H]([C@@H](CC1)C(C)C)O
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
InChIKey
HPOHAUWWDDPHRS-UWVGGRQHSA-N
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
CAS 16721-38-3
PubChem CID 85567
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Monoterpenoids
          • Direct Parent: Menthane monoterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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

NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.52 Plasma Protein Binding (PPB): 92.74%
Volume Distribution (VD): 1.623 Fu: 6.00%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 7.775 Half-life (T1/2): 0.556

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
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
*Note: the compound similarity was calculated by RDKIT.