Natural Product: ENC003623

NPs Basic Information

Download MOL File
Name
Phomoxydiene B
Molecular Formula C14H18O4
IUPAC Name*
(5S)-5-[(S)-hydroxy-[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methyl]oxolan-2-one
SMILES
C[C@@H]1[C@@H]2C=CC=C[C@H]([C@@H]1[C@@H]([C@@H]3CCC(=O)O3)O)O2
InChI
InChI=1S/C14H18O4/c1-8-9-4-2-3-5-10(17-9)13(8)14(16)11-6-7-12(15)18-11/h2-5,8-11,13-14,16H,6-7H2,1H3/t8-,9+,10-,11+,13-,14-/m1/s1
InChIKey
KKPJLDMAGFUIFJ-PNQJMIKCSA-N
Synonyms
Phomoxydiene B
CAS NA
PubChem CID 139584559
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Gamma butyrolactones
          • Direct Parent: Gamma butyrolactones

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: 250.29 ALogp: 1.4
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.757

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.795 MDCK Permeability: 0.00003450
Pgp-inhibitor: 0.021 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.113 20% Bioavailability (F20%): 0.837
30% Bioavailability (F30%): 0.888

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.606 Plasma Protein Binding (PPB): 55.31%
Volume Distribution (VD): 1.948 Fu: 25.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.141 CYP1A2-substrate: 0.057
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.47
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.09
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.176
CYP3A4-inhibitor: 0.132 CYP3A4-substrate: 0.305

ADMET: Excretion

Clearance (CL): 12.192 Half-life (T1/2): 0.742

ADMET: Toxicity

hERG Blockers: 0.497 Human Hepatotoxicity (H-HT): 0.607
Drug-inuced Liver Injury (DILI): 0.059 AMES Toxicity: 0.449
Rat Oral Acute Toxicity: 0.573 Maximum Recommended Daily Dose: 0.927
Skin Sensitization: 0.93 Carcinogencity: 0.221
Eye Corrosion: 0.006 Eye Irritation: 0.031
Respiratory Toxicity: 0.954
*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.