Natural Product: ENC002232

NPs Basic Information

Download MOL File
Name
trans-Sabinene hydrate
Molecular Formula C10H18O
IUPAC Name*
(2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
SMILES
CC(C)[C@]12CC[C@](C1C2)(C)O
InChI
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10+/m0/s1
InChIKey
KXSDPILWMGFJMM-CBMCFHRWSA-N
Synonyms
trans-Sabinene hydrate
CAS NA
PubChem CID 12315151
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: 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: 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: 2
Heavy Atoms: 11 QED Weighted: 0.615

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.315 MDCK Permeability: 0.00003150
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.081

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.651 Plasma Protein Binding (PPB): 68.85%
Volume Distribution (VD): 1.304 Fu: 33.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.144 CYP1A2-substrate: 0.512
CYP2C19-inhibitor: 0.079 CYP2C19-substrate: 0.888
CYP2C9-inhibitor: 0.066 CYP2C9-substrate: 0.139
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.254
CYP3A4-inhibitor: 0.411 CYP3A4-substrate: 0.352

ADMET: Excretion

Clearance (CL): 9.053 Half-life (T1/2): 0.388

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.11
Drug-inuced Liver Injury (DILI): 0.065 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.178 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.183 Carcinogencity: 0.175
Eye Corrosion: 0.938 Eye Irritation: 0.985
Respiratory Toxicity: 0.268
*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.