Natural Product: ENC003101

NPs Basic Information

Download MOL File
Name
Oxo-agarospirol
Molecular Formula C15H24O2
IUPAC Name*
(5S,6S)-3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde
SMILES
C[C@H]1CCC=C([C@]12CCC(C2)C(C)(C)O)C=O
InChI
InChI=1S/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3/t11-,12?,15-/m0/s1
InChIKey
OKBGEROEGQDLFK-BQELKBSMSA-N
Synonyms
Oxo-agarospirol
CAS NA
PubChem CID 91753521
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: Sesquiterpenoids

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: 236.35 ALogp: 2.9
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.739

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.452 MDCK Permeability: 0.00002380
Pgp-inhibitor: 0.047 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.078
30% Bioavailability (F30%): 0.104

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.418 Plasma Protein Binding (PPB): 80.03%
Volume Distribution (VD): 0.886 Fu: 14.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.03 CYP1A2-substrate: 0.341
CYP2C19-inhibitor: 0.072 CYP2C19-substrate: 0.858
CYP2C9-inhibitor: 0.065 CYP2C9-substrate: 0.632
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.334
CYP3A4-inhibitor: 0.133 CYP3A4-substrate: 0.246

ADMET: Excretion

Clearance (CL): 5.214 Half-life (T1/2): 0.29

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.545
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.106
Rat Oral Acute Toxicity: 0.058 Maximum Recommended Daily Dose: 0.847
Skin Sensitization: 0.931 Carcinogencity: 0.734
Eye Corrosion: 0.947 Eye Irritation: 0.909
Respiratory Toxicity: 0.979
*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.