Natural Product: ENC002996

NPs Basic Information

Download MOL File
Name
Chartarlactam O
Molecular Formula C23H31NO4
IUPAC Name*
(3R,4aS,7S,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,7-dihydro-3H-furo[3,2-g]isoindole]-8'-one
SMILES
C[C@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5CNC(=O)C5=C4O3)O)(CC[C@H](C2(C)C)O)C
InChI
InChI=1S/C23H31NO4/c1-12-5-6-16-21(2,3)17(26)7-8-22(16,4)23(12)10-14-15(25)9-13-11-24-20(27)18(13)19(14)28-23/h9,12,16-17,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,16-,17+,22-,23+/m0/s1
InChIKey
NSKHZIOXIKSFER-YBQBWLGBSA-N
Synonyms
Chartarlactam O; CHEMBL3104994
CAS NA
PubChem CID 73891077
ChEMBL ID CHEMBL3104994
*Note: the IUPAC Name was collected from PubChem.
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: 385.5 ALogp: 3.7
HBD: 3 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 78.8 Aromatic Rings: 5
Heavy Atoms: 28 QED Weighted: 0.623

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.846 MDCK Permeability: 0.00000898
Pgp-inhibitor: 0.108 Pgp-substrate: 0.967
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.303
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.343 Plasma Protein Binding (PPB): 92.24%
Volume Distribution (VD): 1.665 Fu: 11.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.563 CYP1A2-substrate: 0.69
CYP2C19-inhibitor: 0.249 CYP2C19-substrate: 0.297
CYP2C9-inhibitor: 0.736 CYP2C9-substrate: 0.911
CYP2D6-inhibitor: 0.743 CYP2D6-substrate: 0.566
CYP3A4-inhibitor: 0.31 CYP3A4-substrate: 0.238

ADMET: Excretion

Clearance (CL): 11.624 Half-life (T1/2): 0.388

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.496
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.984 Maximum Recommended Daily Dose: 0.969
Skin Sensitization: 0.892 Carcinogencity: 0.161
Eye Corrosion: 0.003 Eye Irritation: 0.281
Respiratory Toxicity: 0.947
*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
ENC003789 1.000 D0L2LS 0.279
ENC002995 1.000 D0Z1XD 0.278
ENC005396 0.812 D0Q6NZ 0.277
ENC003012 0.773 D03XOC 0.274
ENC003552 0.753 D08QKJ 0.272
ENC003008 0.723 D0U3GL 0.266
ENC003014 0.670 D0I2SD 0.261
ENC002034 0.653 D04GJN 0.261
ENC003009 0.625 D09IPV 0.254
ENC002994 0.604 D08QMX 0.252
*Note: the compound similarity was calculated by RDKIT.