Natural Product: ENC005505

NPs Basic Information

Download MOL File
Name
jammosporin A
Molecular Formula C30H39NO7
IUPAC Name*
(17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl)acetate
SMILES
CC(=O)OC1C2OC2C(C)(O)C(=O)C(C)CC=CC2C(O)C(C)C(C)C3C(Cc4ccccc4)NC(=O)C213
InChI
InChI=1S/C30H39NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-17,20-24,26-27,33,36H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,16+,17-,20-,21-,22-,23+,24-,26-,27+,29-,30-/m0/s1
InChIKey
WBAHWIITACOYNM-UARODANCSA-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: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 525.64 ALogp: 2.2
HBD: 3 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 125.5 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.315

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.014 MDCK Permeability: 0.00008700
Pgp-inhibitor: 0.582 Pgp-substrate: 0.232
Human Intestinal Absorption (HIA): 0.187 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.709 Plasma Protein Binding (PPB): 89.46%
Volume Distribution (VD): 1.837 Fu: 10.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.009 CYP1A2-substrate: 0.109
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.451
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.064
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.112
CYP3A4-inhibitor: 0.738 CYP3A4-substrate: 0.605

ADMET: Excretion

Clearance (CL): 10.291 Half-life (T1/2): 0.049

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.405
Drug-inuced Liver Injury (DILI): 0.9 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.95 Maximum Recommended Daily Dose: 0.391
Skin Sensitization: 0.02 Carcinogencity: 0.12
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.375
*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
ENC004310 0.810 D0W7RJ 0.255
ENC003763 0.809 D0D4YZ 0.255
ENC005175 0.809 D0V3ZA 0.254
ENC005506 0.809 D0SP3D 0.254
ENC001886 0.786 D0FX2Q 0.254
ENC003335 0.748 D06CWH 0.253
ENC005174 0.748 D09NNH 0.247
ENC003619 0.748 D01TSI 0.247
ENC003712 0.683 D0R1BD 0.246
ENC005546 0.661 D04ITO 0.240
*Note: the compound similarity was calculated by RDKIT.