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

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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001455 0.532 D07QKN 0.356
ENC000860 0.471 D0W8SB 0.189
ENC002325 0.469 D04CSZ 0.184
ENC001066 0.436 D0H1QY 0.184
ENC000555 0.436 D03SFU 0.181
ENC004620 0.423 D0O1UZ 0.179
ENC003371 0.419 D0P1FO 0.177
ENC002097 0.412 D09EBS 0.176
ENC001812 0.404 D00IUG 0.176
ENC002420 0.385 D0OK5I 0.175
*Note: the compound similarity was calculated by RDKIT.