NPs Basic Information

Name
phomopsolide F
Molecular Formula C15H20O7
IUPAC Name*
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl]2-methylbut-2-enoate
SMILES
CC=C(C)C(=O)OC1C=CC(=O)OC1C(O)CC(=O)C(C)O
InChI
InChI=1S/C15H20O7/c1-4-8(2)15(20)21-12-5-6-13(19)22-14(12)11(18)7-10(17)9(3)16/h4-6,9,11-12,14,16,18H,7H2,1-3H3/b8-4+/t9?,11?,12-,14-/m0/s1
InChIKey
QRHAQGAVPSPPFJ-NLZTZLIZSA-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: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Dihydropyranones

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: 312.32 ALogp: 0.0
HBD: 2 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 110.1 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.541

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.648 MDCK Permeability: 0.00002260
Pgp-inhibitor: 0.008 Pgp-substrate: 0.246
Human Intestinal Absorption (HIA): 0.83 20% Bioavailability (F20%): 0.869
30% Bioavailability (F30%): 0.834

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.876 Plasma Protein Binding (PPB): 35.62%
Volume Distribution (VD): 0.256 Fu: 50.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.079
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.141
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.208
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.079
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.23

ADMET: Excretion

Clearance (CL): 3.85 Half-life (T1/2): 0.929

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.16
Drug-inuced Liver Injury (DILI): 0.137 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.054 Maximum Recommended Daily Dose: 0.578
Skin Sensitization: 0.195 Carcinogencity: 0.063
Eye Corrosion: 0.034 Eye Irritation: 0.123
Respiratory Toxicity: 0.031
*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.