Natural Product: ENC002995

NPs Basic Information

Download MOL File
Name
Chartarlactam F
Molecular Formula C23H31NO4
IUPAC Name*
(3R,4aS,7R,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-/m1/s1
InChIKey
NSKHZIOXIKSFER-NIVYWPPISA-N
Synonyms
Chartarlactam F; CHEMBL3104990
CAS NA
PubChem CID 73891074
ChEMBL ID CHEMBL3104990
*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: -4.859 MDCK Permeability: 0.00000697
Pgp-inhibitor: 0.012 Pgp-substrate: 0.968
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.143
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.25 Plasma Protein Binding (PPB): 95.91%
Volume Distribution (VD): 1.509 Fu: 7.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.492 CYP1A2-substrate: 0.791
CYP2C19-inhibitor: 0.282 CYP2C19-substrate: 0.314
CYP2C9-inhibitor: 0.74 CYP2C9-substrate: 0.918
CYP2D6-inhibitor: 0.748 CYP2D6-substrate: 0.598
CYP3A4-inhibitor: 0.257 CYP3A4-substrate: 0.228

ADMET: Excretion

Clearance (CL): 10.285 Half-life (T1/2): 0.4

ADMET: Toxicity

hERG Blockers: 0.058 Human Hepatotoxicity (H-HT): 0.481
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.985 Maximum Recommended Daily Dose: 0.972
Skin Sensitization: 0.882 Carcinogencity: 0.068
Eye Corrosion: 0.003 Eye Irritation: 0.37
Respiratory Toxicity: 0.944
*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
ENC002996 1.000 D0L2LS 0.279
ENC003789 1.000 D0Z1XD 0.278
ENC002673 0.812 D0Q6NZ 0.277
ENC005396 0.812 D03XOC 0.274
ENC003020 0.812 D08QKJ 0.272
ENC003012 0.773 D0U3GL 0.266
ENC002009 0.773 D0I2SD 0.261
ENC003552 0.753 D04GJN 0.261
ENC003008 0.723 D09IPV 0.254
ENC003014 0.670 D08QMX 0.252
*Note: the compound similarity was calculated by RDKIT.