Natural Product: ENC005737

NPs Basic Information

Download MOL File
Name
paecilin P
Molecular Formula C34H38O16
IUPAC Name*
methyl5-hydroxy-6-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-4-oxo-3H-chromene-2-carboxylate
SMILES
COC(=O)CC(C)C(O)C1(C(=O)OC)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)CC(C(=O)OC)(C(O)C(C)CC(=O)OC)O4)c2O)O1
InChI
InChI=1S/C34H38O16/c1-15(11-23(37)45-3)29(41)33(31(43)47-5)13-19(35)25-21(49-33)9-7-17(27(25)39)18-8-10-22-26(28(18)40)20(36)14-34(50-22,32(44)48-6)30(42)16(2)12-24(38)46-4/h7-10,15-16,29-30,39-42H,11-14H2,1-6H3/t15-,16-,29+,30+,33-,34-/m0/s1
InChIKey
ZBMSEZQDWPRKQA-NHHXLWFISA-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: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Tetracarboxylic acids and
          • Direct Parent: Tetracarboxylic acids and

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: 702.66 ALogp: 1.6
HBD: 4 HBA: 16
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 238.7 Aromatic Rings: 4
Heavy Atoms: 50 QED Weighted: 0.194

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.495 MDCK Permeability: 0.00001520
Pgp-inhibitor: 0.376 Pgp-substrate: 0.323
Human Intestinal Absorption (HIA): 0.928 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.052 Plasma Protein Binding (PPB): 76.22%
Volume Distribution (VD): 0.502 Fu: 15.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.533
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.338
CYP2C9-inhibitor: 0.118 CYP2C9-substrate: 0.391
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.179
CYP3A4-inhibitor: 0.852 CYP3A4-substrate: 0.666

ADMET: Excretion

Clearance (CL): 10.817 Half-life (T1/2): 0.271

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.863
Drug-inuced Liver Injury (DILI): 0.97 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.802 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.005 Carcinogencity: 0.034
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.006
*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.