Natural Product: ENC005432

NPs Basic Information

Download MOL File
Name
Peniaphilone D
Molecular Formula C19H25ClO5
IUPAC Name*
5-chloro-7,8-dihydroxy-3-(6-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILES
CC(C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1)=CC(C)C(C)O
InChI
InChI=1S/C19H25ClO5/c1-10(7-11(2)12(3)21)5-6-13-8-14-15(9-25-13)17(22)19(4,24)18(23)16(14)20/h5-8,11-12,15,17,21-22,24H,9H2,1-4H3/b6-5+,10-7+/t11-,12+,15-,17-,19-/m1/s1
InChIKey
SSPVITQQSRZPBQ-BSJJBTNHSA-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: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 368.86 ALogp: 2.2
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 25 QED Weighted: 0.664

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.921 MDCK Permeability: 0.00001960
Pgp-inhibitor: 0.003 Pgp-substrate: 0.912
Human Intestinal Absorption (HIA): 0.711 20% Bioavailability (F20%): 0.564
30% Bioavailability (F30%): 0.141

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.976 Plasma Protein Binding (PPB): 92.59%
Volume Distribution (VD): 2.463 Fu: 3.27%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.108
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.882
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.071
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.082
CYP3A4-inhibitor: 0.176 CYP3A4-substrate: 0.544

ADMET: Excretion

Clearance (CL): 5.253 Half-life (T1/2): 0.815

ADMET: Toxicity

hERG Blockers: 0.038 Human Hepatotoxicity (H-HT): 0.224
Drug-inuced Liver Injury (DILI): 0.893 AMES Toxicity: 0.201
Rat Oral Acute Toxicity: 0.926 Maximum Recommended Daily Dose: 0.975
Skin Sensitization: 0.854 Carcinogencity: 0.449
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.975
*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.