Natural Product: ENC002749

NPs Basic Information

Download MOL File
Name
Phomoarcherin B
Molecular Formula C23H28O5
IUPAC Name*
(1S,13R,14S,19R)-10-hydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-triene-7,17-dione
SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)COC5=O)O)C)(C)C
InChI
InChI=1S/C23H28O5/c1-21(2)16-5-8-23(4)17(22(16,3)7-6-18(21)25)10-13-15(24)9-12-14(19(13)28-23)11-27-20(12)26/h9,16-17,24H,5-8,10-11H2,1-4H3/t16-,17+,22-,23-/m0/s1
InChIKey
YHFZNBXTQFHWGR-TXKCWOHGSA-N
Synonyms
Phomoarcherin B; CHEBI:67846; CHEMBL1773755; Q27136322
CAS NA
PubChem CID 52952104
ChEMBL ID CHEMBL1773755
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isoflavonoids
        • Subclass: Isoflavans
          • Direct Parent: Isoflavanols

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: 384.5 ALogp: 3.6
HBD: 1 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 5
Heavy Atoms: 28 QED Weighted: 0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.222 MDCK Permeability: 0.00001640
Pgp-inhibitor: 0.094 Pgp-substrate: 0.041
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.52

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.107 Plasma Protein Binding (PPB): 94.06%
Volume Distribution (VD): 0.771 Fu: 7.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.407 CYP1A2-substrate: 0.867
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.471
CYP2C9-inhibitor: 0.262 CYP2C9-substrate: 0.767
CYP2D6-inhibitor: 0.398 CYP2D6-substrate: 0.298
CYP3A4-inhibitor: 0.147 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 19.473 Half-life (T1/2): 0.701

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.427
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.826 Maximum Recommended Daily Dose: 0.786
Skin Sensitization: 0.254 Carcinogencity: 0.66
Eye Corrosion: 0.003 Eye Irritation: 0.589
Respiratory Toxicity: 0.973
*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.