Natural Product: ENC000153

NPs Basic Information

Download MOL File
Name
alpha-PINENE
Molecular Formula C10H16
IUPAC Name*
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILES
CC1=CCC2CC1C2(C)C
InChI
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChIKey
GRWFGVWFFZKLTI-UHFFFAOYSA-N
Synonyms
ALPHA-PINENE; 80-56-8; 2-Pinene; Acintene A; .alpha.-Pinene; 2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; pin-2(3)-ene; Sylvapine A; (+/-)-2-Pinene; Pinene isomer; (+/-)-alpha-Pinene; 4,6,6-trimethylbicyclo[3.1.1]hept-3-ene; Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-; PINENE, ALPHA; alfa-Pinene; CHEBI:36740; NSC-7727; NSC94522; NSC94523; NCGC00090682-01; NSC 7727; DSSTox_CID_6501; DSSTox_RID_78126; DSSTox_GSID_26501; 2,6,6-Trimethylbicyclo(3.1.1)-2-hept-2-ene; 1S-.alpha.-Pinene; Leavo-95; CAS-80-56-8; DL-ALPHA-PINENE; 4,6,6-Trimethylbicyklo(3,1,1)hept-3-en; (1S)-(-)-alpha-Pinene; PC-500(TERPENE); alphapinene; alpha pinene; an alpha-pinene; Cyclic dexadiene; alpha -pinene; alpha.-pinene; PC-500; Acitene A; Alpha Pinene PF; (-)alpha-pinene; Pinene, .alpha.; pin-2-ene; alpha [D] Pinene; alpha [L] Pinene; (+-)-alpha-pinene; 1R-.alpha.-Pinene; 2,6,6-trimethyl-bicyclo[3.1.1]hept-2-ene; (R)-.alpha.-Pinene; (+-)-2-pinene; (-)-?-Pinene; (1R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; (1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; PINENE, ALPHA (D); PINENE, ALPHA (L); (.+/-.)-.alpha.-Pinene; CHEMBL442565; DTXSID4026501; NSC7727; alpha-Pinene (+/-)-alpha-Pinene; AMY22338; Tox21_110996; Tox21_200108; Tox21_303385; MFCD00001339; NSC-94522; NSC-94523; PC 500; AKOS000121239; AB86235; AB86464; AB93066; DB15573; UN 2368; NCGC00090682-02; NCGC00257379-01; NCGC00257662-01; 25766-18-1; LS-13835; 2,6-Trimethylbicyclo[3.1.1]-2-heptene; DB-017892; 2,6,6-Trimethylbicyclo[3.1.1]-2-heptene; alpha-Pinene 1000 microg/mL in Isopropanol; Bicyclo[3.1.1]hept-2-ene,6,6-trimethyl-; FT-0604379; FT-0604414; FT-0622197; FT-0698080; 2,6-Trimethylbicyclo[3.1.1]-2-hept-2-ene; EN300-21685; 2,6,6-Trimethyl bicyclo-(3,1,1)-2 heptene; C09880; A839247; Q-201582; (3Z)-5-METHYL-1H-INDOLE-2,3-DIONE3-OXIME; Q27104380; Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (.+/-.)-; (+/-)-2-Pinene, 2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene, alpha-Pinene
CAS 80-56-8
PubChem CID 6654
ChEMBL ID CHEMBL442565
*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: Bicyclic 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: 136.23 ALogp: 2.8
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 10 QED Weighted: 0.444

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.303 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.102
30% Bioavailability (F30%): 0.102

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.896 Plasma Protein Binding (PPB): 86.34%
Volume Distribution (VD): 1.73 Fu: 12.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.469 CYP1A2-substrate: 0.368
CYP2C19-inhibitor: 0.267 CYP2C19-substrate: 0.867
CYP2C9-inhibitor: 0.312 CYP2C9-substrate: 0.846
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.786
CYP3A4-inhibitor: 0.045 CYP3A4-substrate: 0.263

ADMET: Excretion

Clearance (CL): 15.022 Half-life (T1/2): 0.114

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.196
Drug-inuced Liver Injury (DILI): 0.023 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.42
Skin Sensitization: 0.158 Carcinogencity: 0.056
Eye Corrosion: 0.955 Eye Irritation: 0.985
Respiratory Toxicity: 0.825
*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.