Natural Product: ENC002044

NPs Basic Information

Download MOL File
Name
Pyripyropene O
Molecular Formula C29H35NO7
IUPAC Name*
[(1R,2S,5S,6R,7R,10R)-5-acetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
SMILES
CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)C)C)CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)C)C
InChI
InChI=1S/C29H35NO7/c1-17(31)34-16-28(4)23-8-11-29(5)24(27(23,3)10-9-25(28)35-18(2)32)13-20-22(37-29)14-21(36-26(20)33)19-7-6-12-30-15-19/h6-7,12,14-15,23-25H,8-11,13,16H2,1-5H3/t23-,24-,25+,27+,28+,29-/m1/s1
InChIKey
LNZRIIIDRGIMHV-QXHZFDHFSA-N
Synonyms
Pyripyropene O; [(1R,2S,5S,6R,7R,10R)-5-Acetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
CAS NA
PubChem CID 10553713
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Steroids and steroid deri

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: 509.6 ALogp: 4.0
HBD: 0 HBA: 8
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 101.0 Aromatic Rings: 5
Heavy Atoms: 37 QED Weighted: 0.521

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.996 MDCK Permeability: 0.00001970
Pgp-inhibitor: 0.998 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.335
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.197 Plasma Protein Binding (PPB): 81.04%
Volume Distribution (VD): 1.025 Fu: 19.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.25 CYP1A2-substrate: 0.204
CYP2C19-inhibitor: 0.207 CYP2C19-substrate: 0.519
CYP2C9-inhibitor: 0.445 CYP2C9-substrate: 0.235
CYP2D6-inhibitor: 0.119 CYP2D6-substrate: 0.203
CYP3A4-inhibitor: 0.81 CYP3A4-substrate: 0.491

ADMET: Excretion

Clearance (CL): 2.533 Half-life (T1/2): 0.404

ADMET: Toxicity

hERG Blockers: 0.449 Human Hepatotoxicity (H-HT): 0.819
Drug-inuced Liver Injury (DILI): 0.834 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.086 Maximum Recommended Daily Dose: 0.443
Skin Sensitization: 0.483 Carcinogencity: 0.038
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.474
*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.