Natural Product: ENC000388

NPs Basic Information

Download MOL File
Name
4-Carvomenthenol
Molecular Formula C10H18O
IUPAC Name*
4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
SMILES
CC1=CCC(CC1)(C(C)C)O
InChI
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
InChIKey
WRYLYDPHFGVWKC-UHFFFAOYSA-N
Synonyms
4-Carvomenthenol; Terpinen-4-ol; 562-74-3; 4-Terpineol; p-Menth-1-en-4-ol; Terpinenol-4; 1-Terpinen-4-ol; 1-p-Menthen-4-ol; Terpene-4-ol; 1-Menthene-4-ol; TERPINENE-4-OL; 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-; 1-para-Menthen-4-ol; Terpinine-4-ol; (+-)-p-Menth-1-en-4-ol; rac Terpinen-4-ol; (+/-)-Terpinen-4-ol; 4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol; 4-methyl-1-propan-2-ylcyclohex-3-en-1-ol; FEMA No. 2248; 4-Methyl-1-(propan-2-yl)cyclohex-3-en-1-ol; (+/-)-4-Terpineol; para-Menth-1-en-4-ol; 1-Methyl-4-isopropyl-1-cyclohexen-4-ol; 4-Methyl-1-isopropyl-3-cyclohexen-1-ol; Terpineol-4; Terpin-4-en-1-ol; (+/-)-1-Isopropyl-4-methyl-3-cyclohexen-1-ol; L65MV77ZG6; CHEBI:78884; 4-Terpinenol; 1-isopropyl-4-methylcyclohex-3-enol; MFCD00001562; NSC-147749; 1-isopropyl-4-methylcyclohex-3-en-1-ol; L-4-terpineneol; L-4-terpineol; L-terpinen-4-ol; Terpinenolu-4 [Czech]; Terpinenolu-4; dl-4-Terpineol; 4-Carvomenthenol (natural); NSC 147749; CCRIS 9067; EINECS 209-235-5; EINECS 248-910-9; BRN 1906603; UNII-L65MV77ZG6; Origanol; Terpinen 4-ol; alpha-terpinen-4-ol; alpha -Terpinen-4-ol; 1-Isopropyl-4-methyl-3-cyclohexen-1-ol, (R)-; 1-isopropyl-4-methyl-cyclohex-3-en-1-ol; DSSTox_CID_24824; DSSTox_RID_80505; (1)-1-(Isopropyl)-4-methylcyclohex-3-en-1-ol; 4-TERPINEOL [INCI]; DSSTox_GSID_44824; SCHEMBL22344; 4-06-00-00250 (Beilstein Handbook Reference); TERPINEN-4-OL [FCC]; (-)-p-Menth-1-en-4-ol; CHEMBL507795; 4-CARVOMENTHENOL [FHFI]; DTXSID4044824; FEMA 2248; HSDB 8264; (+/-)-p-Menth-1-en-4-ol; 4-TERPINEOL, (+/-)-; TERPINEN-4-OL,(+/-)-; Tox21_301785; AC1341; NSC147749; s6118; AKOS015903412; CS-W018032; DB12816; HY-W017316; SB44714; 4-Carvomenthenol, >=95%, FCC, FG; NCGC00256250-01; 1-Isopropyl-4-methyl-3-cyclohexen-1-ol; 4-Carvomenthenol, natural, >=95%, FG; AS-56462; CAS-562-74-3; SY012857; DB-066063; FT-0604405; FT-0604437; FT-0619472; M0319; T1993; (-)-1-Isopropyl-4-methyl-3-cyclohexen-1-ol; C17073; A918559; Q416114; (-)-4-Hydroxy-4-isopropyl-1-methyl-1-cyclohexene; 1-(ISOPROPYL)-4-METHYLCYCLOHEX-3-EN-1-OL; (+/-)-4-Hydroxy-4-isopropyl-1-methyl-1-cyclohexene; METHYL-1-(1-METHYLETHYL)-3-CYCLOHEXEN-1-OL; Terpinen 4-ol, primary pharmaceutical reference standard; 3-CYCLOHEXEN-1-OL; 4-METHYL-1-(1-METHYLETHYL)-
CAS 562-74-3
PubChem CID 11230
ChEMBL ID CHEMBL507795
*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

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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

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NPs Physi-Chem Properties

Molecular Weight: 154.25 ALogp: 2.2
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: -4.217 MDCK Permeability: 0.00002010
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.547
30% Bioavailability (F30%): 0.093

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.931 Plasma Protein Binding (PPB): 85.34%
Volume Distribution (VD): 1.335 Fu: 18.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.274 CYP1A2-substrate: 0.258
CYP2C19-inhibitor: 0.112 CYP2C19-substrate: 0.846
CYP2C9-inhibitor: 0.058 CYP2C9-substrate: 0.704
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.278
CYP3A4-inhibitor: 0.04 CYP3A4-substrate: 0.261

ADMET: Excretion

Clearance (CL): 14.345 Half-life (T1/2): 0.447

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.109
Drug-inuced Liver Injury (DILI): 0.05 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.456 Carcinogencity: 0.688
Eye Corrosion: 0.109 Eye Irritation: 0.966
Respiratory Toxicity: 0.024
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.