Natural Product: ENC003017

NPs Basic Information

Download MOL File
Name
Chartarlactam J
Molecular Formula C23H31NO5
IUPAC Name*
(2S,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CNC5=O)O)(C[C@@H]([C@H](C2(C)C)O)O)C
InChI
InChI=1S/C23H31NO5/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12-14(18(13)29-23)10-24-20(12)28/h7,11,16-17,19,25-27H,5-6,8-10H2,1-4H3,(H,24,28)/t11-,16+,17+,19-,22+,23-/m1/s1
InChIKey
RUBLIKRGQGISNL-IDWWFARSSA-N
Synonyms
Chartarlactam J; CHEMBL3104969
CAS NA
PubChem CID 76328315
ChEMBL ID CHEMBL3104969
*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: 401.5 ALogp: 2.8
HBD: 4 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 99.0 Aromatic Rings: 5
Heavy Atoms: 29 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.075 MDCK Permeability: 0.00000630
Pgp-inhibitor: 0.014 Pgp-substrate: 0.963
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.811
30% Bioavailability (F30%): 0.105

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.297 Plasma Protein Binding (PPB): 93.31%
Volume Distribution (VD): 0.707 Fu: 13.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.174 CYP1A2-substrate: 0.637
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.347
CYP2C9-inhibitor: 0.39 CYP2C9-substrate: 0.742
CYP2D6-inhibitor: 0.485 CYP2D6-substrate: 0.262
CYP3A4-inhibitor: 0.212 CYP3A4-substrate: 0.21

ADMET: Excretion

Clearance (CL): 12.664 Half-life (T1/2): 0.53

ADMET: Toxicity

hERG Blockers: 0.053 Human Hepatotoxicity (H-HT): 0.324
Drug-inuced Liver Injury (DILI): 0.055 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.948 Maximum Recommended Daily Dose: 0.945
Skin Sensitization: 0.917 Carcinogencity: 0.227
Eye Corrosion: 0.003 Eye Irritation: 0.107
Respiratory Toxicity: 0.952
*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
ENC003009 1.000 D0D2TN 0.267
ENC003012 0.816 D0D1SG 0.261
ENC003259 0.785 D0KR5B 0.261
ENC005396 0.773 D08PIQ 0.256
ENC001965 0.729 D0L2LS 0.252
ENC003014 0.691 D02JNM 0.248
ENC002994 0.677 D04SFH 0.246
ENC002995 0.625 D04VIS 0.246
ENC003789 0.625 D0Y2YP 0.244
ENC003552 0.596 D0Z1FX 0.243
*Note: the compound similarity was calculated by RDKIT.