Natural Product: ENC000511

NPs Basic Information

Download MOL File
Name
Alpha-Terpineol
Molecular Formula C10H18O
IUPAC Name*
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
SMILES
CC1=CCC(CC1)C(C)(C)O
InChI
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
InChIKey
WUOACPNHFRMFPN-UHFFFAOYSA-N
Synonyms
alpha-TERPINEOL; Terpineol; 98-55-5; 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol; p-Menth-1-en-8-ol; 8000-41-7; dl-alpha-Terpineol; 1-p-Menthen-8-ol; .alpha.-Terpineol; Terpineol 350; 1-Menthene-8-ol; CARVOMENTHENOL; TERPINEOLS; FEMA No. 3045; 1-Methyl-4-isopropyl-1-cyclohexen-8-ol; alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol; 2-(4-Methyl-3-cyclohexenyl)-2-propanol; Terpineol schlechthin; Terpenol; alpha-Terpinenol; 1-Methyl-4-isopropyl-1-cyclohexene-8-ol; MFCD00001557; 8006-39-1; CHEBI:22469; 1-alpha-terpineol; 21334LVV8W; NSC-21449; NSC-403665; 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-; NCGC00164431-01; NSC 21449; PC 593; DSSTox_CID_6625; DSSTox_RID_79596; DSSTox_GSID_40775; Terpilenol, alpha-; Terpene alcohol; FEMA Number 3045; alpha-Terpineol, analytical standard; alpha-Terpineol (natural); Menth-1-en-8-ol; 2-(4-methylcyclohex-3-enyl)propan-2-ol; CAS-8000-41-7; CCRIS 3204; 3-Cyclohexene-1-methanol,.alpha.4-trimethyl-; Caswell No. 823; HSDB 5316; EINECS 202-680-6; EINECS 219-448-5; 3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-; BRN 1906604; UNII-R53Q4ZWC99; Alfa_terpineol; UNII-21334LVV8W; AI3-00275; Terpineol Normal; alpha -Terpineol; DL a-terpineol; Menthen-8-ol; EINECS 232-268-1; EPA Pesticide Chemical Code 067005; ALFA-TERPINEOL; 1-p-Menthen-8-; TERPINEOL OR; .ALPHA.TERPINEOL; TERPINEOL, ALPHA; d-1-p-Menthen-8-ol; (+)-.alpha.-Terpineol; 3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl-; EC 202-680-6; EC 232-268-1; alpha-Terpineol, AldrichCPR; DSSTox_RID_78167; DSSTox_GSID_26625; SCHEMBL28466; ALPHA-TERPINEOL [FCC]; 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (S)-; ALPHA-TERPINEOL [HSDB]; (1)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanol; CHEMBL449810; R53Q4ZWC99; .ALPHA.-TERPINEOL [II]; .ALPHA.-TERPINEOL [MI]; ALFA-TERPINEOL [WHO-DD]; DTXSID5026625; MIL-350; .ALPHA.-TERPINEOL [FHFI]; HY-N5142; NSC21449; Tox21_112118; Tox21_200112; Tox21_302298; c0669; NSC403665; PC-593; 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, sodium salt, (1S)-; AKOS015840815; alpha-Terpineol, 90%, technical grade; SB45068; CAS-98-55-5; NCGC00248528-01; NCGC00255464-01; NCGC00257666-01; DB-059206; alpha-Terpineol 1000 microg/mL in n-Hexane; CS-0032554; FT-0622202; FT-0627680; FT-0698995; FT-0772029; T0022; T0984; 2-(4-methyl-1-cyclohex-3-enyl)-propan-2-ol; D70165; EN300-125883; (1R)-a,a,4-trimethyl-3-cyclohexene-1-methanol; SR-01000944873; J-500272; SR-01000944873-1; TERPIN MONOHYDRATE IMPURITY A [EP IMPURITY]; W-100076; Q27109437; F0001-2319; Z1255427148; alpha-Terpineol, primary pharmaceutical reference standard; 3-CYCLOHEXENE-1-METHANOL, ALPHA., .ALPHA., 4-TRIMETHYL-; 22347-88-2
CAS 98-55-5
PubChem CID 17100
ChEMBL ID CHEMBL449810
*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: 1.8
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: -4.193 MDCK Permeability: 0.00001970
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.188
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.981 Plasma Protein Binding (PPB): 89.88%
Volume Distribution (VD): 1.307 Fu: 13.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.112 CYP1A2-substrate: 0.301
CYP2C19-inhibitor: 0.06 CYP2C19-substrate: 0.83
CYP2C9-inhibitor: 0.059 CYP2C9-substrate: 0.87
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.311
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.207

ADMET: Excretion

Clearance (CL): 8.942 Half-life (T1/2): 0.527

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.087
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.012 Maximum Recommended Daily Dose: 0.09
Skin Sensitization: 0.361 Carcinogencity: 0.71
Eye Corrosion: 0.861 Eye Irritation: 0.982
Respiratory Toxicity: 0.03
*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.