Natural Product: ENC003020

NPs Basic Information

Download MOL File
Name
Chartarlactam M
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'-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)(CC[C@H](C2(C)C)O)C
InChI
InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18+,22-,23+/m0/s1
InChIKey
ZSVLMDBFFSSVAK-KIPYWULKSA-N
Synonyms
Chartarlactam M; CHEMBL3104970
CAS NA
PubChem CID 76335579
ChEMBL ID CHEMBL3104970
*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: -4.93 MDCK Permeability: 0.00000963
Pgp-inhibitor: 0.191 Pgp-substrate: 0.963
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.869
30% Bioavailability (F30%): 0.049

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.244 Plasma Protein Binding (PPB): 89.00%
Volume Distribution (VD): 1.572 Fu: 14.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.524 CYP1A2-substrate: 0.659
CYP2C19-inhibitor: 0.152 CYP2C19-substrate: 0.354
CYP2C9-inhibitor: 0.626 CYP2C9-substrate: 0.881
CYP2D6-inhibitor: 0.745 CYP2D6-substrate: 0.604
CYP3A4-inhibitor: 0.388 CYP3A4-substrate: 0.27

ADMET: Excretion

Clearance (CL): 12.314 Half-life (T1/2): 0.378

ADMET: Toxicity

hERG Blockers: 0.051 Human Hepatotoxicity (H-HT): 0.524
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.98 Maximum Recommended Daily Dose: 0.966
Skin Sensitization: 0.908 Carcinogencity: 0.135
Eye Corrosion: 0.003 Eye Irritation: 0.254
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
ENC005396 1.000 D0L2LS 0.279
ENC003014 0.826 D0Z1XD 0.278
ENC002995 0.812 D0Q6NZ 0.277
ENC003789 0.812 D03XOC 0.274
ENC003009 0.773 D0U3GL 0.266
ENC003552 0.753 D0I2SD 0.261
ENC002994 0.750 D04GJN 0.261
ENC002034 0.723 D08QKJ 0.261
ENC003259 0.708 D04VIS 0.250
ENC003008 0.653 D06XMU 0.248
*Note: the compound similarity was calculated by RDKIT.