Natural Product: ENC002746

NPs Basic Information

Download MOL File
Name
Asporyzin A
Molecular Formula C28H37NO3
IUPAC Name*
(1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azapentacyclo[11.10.0.02,10.05,9.016,21]tricosa-16,18,20-triene-15,23-dione
SMILES
CC(=C[C@H]1C[C@]2([C@@H]3CC[C@H]4CC(=O)C5=CC=CC=C5NC(=O)[C@@]4([C@]3(CC[C@@H]2O1)C)C)C)C
InChI
InChI=1S/C28H37NO3/c1-17(2)14-19-16-26(3)23-11-10-18-15-22(30)20-8-6-7-9-21(20)29-25(31)28(18,5)27(23,4)13-12-24(26)32-19/h6-9,14,18-19,23-24H,10-13,15-16H2,1-5H3,(H,29,31)/t18-,19-,23-,24-,26-,27-,28+/m0/s1
InChIKey
WPOJQZPWCWZDGM-VSUSBFIXSA-N
Synonyms
ASPORYZIN A; CHEMBL1258864
CAS NA
PubChem CID 52947705
ChEMBL ID CHEMBL1258864
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 435.6 ALogp: 5.7
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.4 Aromatic Rings: 5
Heavy Atoms: 32 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.998 MDCK Permeability: 0.00002550
Pgp-inhibitor: 0.999 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.506
30% Bioavailability (F30%): 0.84

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.058 Plasma Protein Binding (PPB): 93.24%
Volume Distribution (VD): 0.871 Fu: 3.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.103 CYP1A2-substrate: 0.67
CYP2C19-inhibitor: 0.711 CYP2C19-substrate: 0.851
CYP2C9-inhibitor: 0.55 CYP2C9-substrate: 0.056
CYP2D6-inhibitor: 0.352 CYP2D6-substrate: 0.11
CYP3A4-inhibitor: 0.931 CYP3A4-substrate: 0.784

ADMET: Excretion

Clearance (CL): 17.42 Half-life (T1/2): 0.051

ADMET: Toxicity

hERG Blockers: 0.384 Human Hepatotoxicity (H-HT): 0.84
Drug-inuced Liver Injury (DILI): 0.855 AMES Toxicity: 0.538
Rat Oral Acute Toxicity: 0.856 Maximum Recommended Daily Dose: 0.883
Skin Sensitization: 0.77 Carcinogencity: 0.398
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.957
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005883 0.689 D0Q6NZ 0.303
ENC000857 0.479 D0U3GL 0.282
ENC005882 0.452 D04GJN 0.266
ENC001931 0.442 D08QKJ 0.266
ENC004710 0.435 D0F1UL 0.264
ENC003932 0.428 D0V2JK 0.264
ENC003874 0.425 D0EP0C 0.259
ENC003933 0.419 D0I2SD 0.256
ENC002707 0.389 D0G8BV 0.254
ENC003928 0.382 D0V4WD 0.254
*Note: the compound similarity was calculated by RDKIT.