Natural Product: ENC002325

NPs Basic Information

Download MOL File
Name
Guaia-3,10(14)-dien-11-ol
Molecular Formula C15H24O
IUPAC Name*
2-[(3aR,5S,8aS)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol
SMILES
CC1=CC[C@H]2[C@H]1C[C@H](CCC2=C)C(C)(C)O
InChI
InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m0/s1
InChIKey
KOMASUWOXAIAJL-MJBXVCDLSA-N
Synonyms
Guaia-3,10(14)-dien-11-ol
CAS NA
PubChem CID 15227485
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: Sesquiterpenoids
          • Direct Parent: Guaianes

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: 220.35 ALogp: 2.5
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.396 MDCK Permeability: 0.00001340
Pgp-inhibitor: 0.005 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.977
30% Bioavailability (F30%): 0.914

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.296 Plasma Protein Binding (PPB): 83.29%
Volume Distribution (VD): 1.368 Fu: 13.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.127 CYP1A2-substrate: 0.262
CYP2C19-inhibitor: 0.067 CYP2C19-substrate: 0.67
CYP2C9-inhibitor: 0.14 CYP2C9-substrate: 0.435
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.542
CYP3A4-inhibitor: 0.124 CYP3A4-substrate: 0.275

ADMET: Excretion

Clearance (CL): 11.262 Half-life (T1/2): 0.198

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.234
Drug-inuced Liver Injury (DILI): 0.127 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.738
Skin Sensitization: 0.162 Carcinogencity: 0.761
Eye Corrosion: 0.181 Eye Irritation: 0.877
Respiratory Toxicity: 0.379
*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.