Natural Product: ENC005882

NPs Basic Information

Download MOL File
Name
Asporyzin B
Molecular Formula C29H39NO3
IUPAC Name*
15-hydroxy-1,2,5,9-tetramethyl-7-(2-methylprop-1-enyl)-6-oxa-21-azahexacyclo[11.10.0.02,10.05,9.015,20.021,23]tricosa-16,18,20,22-tetraen-22-one
SMILES
CC(C)=CC1CC2(C)C3CCC4CC5(O)c6ccccc6N5C(=O)C4(C)C3(C)CCC2(C)O1
InChI
InChI=1S/C29H39NO3/c1-18(2)15-20-17-26(4)23-12-11-19-16-29(32)21-9-7-8-10-22(21)30(29)24(31)28(19,6)25(23,3)13-14-27(26,5)33-20/h7-10,15,19-20,23,32H,11-14,16-17H2,1-6H3/t19-,20-,23+,25-,26-,27-,28+,29?/m0/s1
InChIKey
PGVQVGDDCZCOLG-DGIQMZTFSA-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: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Oxosteroids
          • Direct Parent: Oxosteroids

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: 449.64 ALogp: 5.9
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.8 Aromatic Rings: 6
Heavy Atoms: 33 QED Weighted: 0.534

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.001 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.999 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.845

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.773 Plasma Protein Binding (PPB): 98.96%
Volume Distribution (VD): 1.766 Fu: 2.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.809
CYP2C19-inhibitor: 0.431 CYP2C19-substrate: 0.974
CYP2C9-inhibitor: 0.327 CYP2C9-substrate: 0.212
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.122
CYP3A4-inhibitor: 0.86 CYP3A4-substrate: 0.946

ADMET: Excretion

Clearance (CL): 19.188 Half-life (T1/2): 0.021

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.138
Drug-inuced Liver Injury (DILI): 0.133 AMES Toxicity: 0.06
Rat Oral Acute Toxicity: 0.323 Maximum Recommended Daily Dose: 0.721
Skin Sensitization: 0.159 Carcinogencity: 0.732
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.556
*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.