Natural Product: ENC002750

NPs Basic Information

Download MOL File
Name
Phomoarcherin C
Molecular Formula C23H30O4
IUPAC Name*
(4aR,6aS,12aR,12bS)-11-hydroxy-4,4,6a,9,12b-pentamethyl-3-oxo-2,4a,5,6,12,12a-hexahydro-1H-benzo[a]xanthene-8-carbaldehyde
SMILES
CC1=CC(=C2C[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3(OC2=C1C=O)C)(C)C)C)O
InChI
InChI=1S/C23H30O4/c1-13-10-16(25)14-11-18-22(4)8-7-19(26)21(2,3)17(22)6-9-23(18,5)27-20(14)15(13)12-24/h10,12,17-18,25H,6-9,11H2,1-5H3/t17-,18+,22-,23-/m0/s1
InChIKey
JDDYDTDIIFQNAG-WKZKVMAPSA-N
Synonyms
Phomoarcherin C; CHEBI:67847; CHEMBL1773757; Q27136323
CAS NA
PubChem CID 52952105
ChEMBL ID CHEMBL1773757
*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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 370.5 ALogp: 4.0
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 63.6 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.7

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.033 MDCK Permeability: 0.00001990
Pgp-inhibitor: 0.057 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.841

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.325 Plasma Protein Binding (PPB): 90.04%
Volume Distribution (VD): 1.217 Fu: 6.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.221 CYP1A2-substrate: 0.869
CYP2C19-inhibitor: 0.159 CYP2C19-substrate: 0.863
CYP2C9-inhibitor: 0.216 CYP2C9-substrate: 0.899
CYP2D6-inhibitor: 0.137 CYP2D6-substrate: 0.451
CYP3A4-inhibitor: 0.339 CYP3A4-substrate: 0.52

ADMET: Excretion

Clearance (CL): 14.519 Half-life (T1/2): 0.38

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.264
Drug-inuced Liver Injury (DILI): 0.05 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.319 Maximum Recommended Daily Dose: 0.835
Skin Sensitization: 0.128 Carcinogencity: 0.21
Eye Corrosion: 0.004 Eye Irritation: 0.624
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.