Natural Product: ENC002870

NPs Basic Information

Download MOL File
Name
Penexanthone A
Molecular Formula C36H36O15
IUPAC Name*
[(3R,4R,4aR)-5-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
SMILES
C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@H]([C@]6(O5)COC(=O)C)OC(=O)C)C)O)O[C@@]2([C@@H]1OC(=O)C)CO)O
InChI
InChI=1S/C36H36O15/c1-14-10-22(42)27-31(46)26-24(50-35(27,12-37)33(14)48-17(4)39)9-7-19(29(26)44)20-6-8-21(41)25-30(45)28-23(43)11-15(2)34(49-18(5)40)36(28,51-32(20)25)13-47-16(3)38/h6-9,14-15,33-34,37,41,44-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1
InChIKey
USOJRHBNMMQMLV-NKSNWBLISA-N
Synonyms
Penexanthone A; Rel-Penexanthone A; CHEMBL2036659
CAS NA
PubChem CID 57409767
ChEMBL ID CHEMBL2036659
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthenes

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: 708.7 ALogp: 2.2
HBD: 5 HBA: 15
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 233.0 Aromatic Rings: 6
Heavy Atoms: 51 QED Weighted: 0.211

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.546 MDCK Permeability: 0.00001760
Pgp-inhibitor: 0.769 Pgp-substrate: 0.725
Human Intestinal Absorption (HIA): 0.692 20% Bioavailability (F20%): 0.519
30% Bioavailability (F30%): 0.845

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 82.35%
Volume Distribution (VD): 0.497 Fu: 15.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.04 CYP1A2-substrate: 0.048
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.458 CYP2C9-substrate: 0.236
CYP2D6-inhibitor: 0.271 CYP2D6-substrate: 0.089
CYP3A4-inhibitor: 0.681 CYP3A4-substrate: 0.322

ADMET: Excretion

Clearance (CL): 1.823 Half-life (T1/2): 0.161

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.992
Drug-inuced Liver Injury (DILI): 0.977 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.977 Maximum Recommended Daily Dose: 0.269
Skin Sensitization: 0.029 Carcinogencity: 0.016
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.027
*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.