Natural Product: ENC002992

NPs Basic Information

Download MOL File
Name
Chartarlactam N
Molecular Formula C25H35NO5
IUPAC Name*
(3R,4aS,7S,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
SMILES
C[C@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCO)O)(CC[C@H](C2(C)C)O)C
InChI
InChI=1S/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15-17(21(16)31-25)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3/t14-,19-,20+,24-,25+/m0/s1
InChIKey
ZHECNBLIOXZXBL-FVFQVNOOSA-N
Synonyms
Chartarlactam N; CHEMBL3104993
CAS NA
PubChem CID 73890962
ChEMBL ID CHEMBL3104993
*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: 429.5 ALogp: 3.2
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 90.2 Aromatic Rings: 5
Heavy Atoms: 31 QED Weighted: 0.661

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.056 MDCK Permeability: 0.00001180
Pgp-inhibitor: 0.403 Pgp-substrate: 0.957
Human Intestinal Absorption (HIA): 0.094 20% Bioavailability (F20%): 0.938
30% Bioavailability (F30%): 0.183

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.96 Plasma Protein Binding (PPB): 71.34%
Volume Distribution (VD): 2.617 Fu: 22.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.204 CYP1A2-substrate: 0.491
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.536
CYP2C9-inhibitor: 0.386 CYP2C9-substrate: 0.625
CYP2D6-inhibitor: 0.112 CYP2D6-substrate: 0.292
CYP3A4-inhibitor: 0.17 CYP3A4-substrate: 0.228

ADMET: Excretion

Clearance (CL): 11.058 Half-life (T1/2): 0.361

ADMET: Toxicity

hERG Blockers: 0.051 Human Hepatotoxicity (H-HT): 0.372
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.445
Rat Oral Acute Toxicity: 0.837 Maximum Recommended Daily Dose: 0.955
Skin Sensitization: 0.9 Carcinogencity: 0.639
Eye Corrosion: 0.003 Eye Irritation: 0.123
Respiratory Toxicity: 0.914
*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
ENC002034 1.000 D04VIS 0.275
ENC003008 0.828 D0L2LS 0.261
ENC003019 0.810 D0Z1XD 0.259
ENC001965 0.792 D0Q6NZ 0.258
ENC005396 0.723 D03XOC 0.256
ENC003552 0.657 D0R7JT 0.254
ENC003789 0.653 D0IX6I 0.248
ENC002995 0.653 D0KR5B 0.248
ENC003014 0.650 D0U3GL 0.248
ENC005398 0.636 D04GJN 0.244
*Note: the compound similarity was calculated by RDKIT.