Natural Product: ENC004724

NPs Basic Information

Download MOL File
Name
(1S,4S,5S,7R,10R,11S)-Guaiane-1,10,11,12-tetraol
Molecular Formula C15H28O4
IUPAC Name*
7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulene-3a,4-diol
SMILES
CC1CCC2(O)C1CC(C(C)(O)CO)CCC2(C)O
InChI
InChI=1S/C15H28O4/c1-10-4-7-15(19)12(10)8-11(13(2,17)9-16)5-6-14(15,3)18/h10-12,16-19H,4-9H2,1-3H3/t10-,11+,12-,13+,14+,15-/m0/s1
InChIKey
NNXLOFSGHFJAFE-QAIIKZMUSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 272.38 ALogp: 1.1
HBD: 4 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 80.9 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.614

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.765 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.066 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.962 Plasma Protein Binding (PPB): 62.58%
Volume Distribution (VD): 0.954 Fu: 27.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.324
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.809
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.209
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.147
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.398

ADMET: Excretion

Clearance (CL): 6.403 Half-life (T1/2): 0.526

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.372
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.086 Carcinogencity: 0.043
Eye Corrosion: 0.003 Eye Irritation: 0.033
Respiratory Toxicity: 0.025
*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.