Natural Product: ENC003012

NPs Basic Information

Download MOL File
Name
Chartarlactam P
Molecular Formula C23H31NO5
IUPAC Name*
(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-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)(C[C@H]([C@H](C2(C)C)O)O)C
InChI
InChI=1S/C23H31NO5/c1-11-5-6-16-21(2,3)19(27)15(26)9-22(16,4)23(11)8-13-14(25)7-12-10-24-20(28)17(12)18(13)29-23/h7,11,15-16,19,25-27H,5-6,8-10H2,1-4H3,(H,24,28)/t11-,15+,16-,19+,22-,23+/m0/s1
InChIKey
NAYYHXFGJRKHMB-SHUQBGPJSA-N
Synonyms
Chartarlactam P; CHEMBL3104979
CAS NA
PubChem CID 76317398
ChEMBL ID CHEMBL3104979
*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: -4.924 MDCK Permeability: 0.00000726
Pgp-inhibitor: 0.073 Pgp-substrate: 0.986
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.447
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.44 Plasma Protein Binding (PPB): 90.06%
Volume Distribution (VD): 0.989 Fu: 14.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.276 CYP1A2-substrate: 0.548
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.264
CYP2C9-inhibitor: 0.466 CYP2C9-substrate: 0.809
CYP2D6-inhibitor: 0.54 CYP2D6-substrate: 0.273
CYP3A4-inhibitor: 0.146 CYP3A4-substrate: 0.183

ADMET: Excretion

Clearance (CL): 12.567 Half-life (T1/2): 0.532

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.319
Drug-inuced Liver Injury (DILI): 0.051 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.975 Maximum Recommended Daily Dose: 0.95
Skin Sensitization: 0.922 Carcinogencity: 0.363
Eye Corrosion: 0.003 Eye Irritation: 0.134
Respiratory Toxicity: 0.948
*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
ENC002009 1.000 D0D2TN 0.267
ENC003017 0.816 D0D1SG 0.261
ENC001975 0.816 D0KR5B 0.261
ENC003009 0.816 D08PIQ 0.256
ENC003789 0.773 D0Z1FX 0.255
ENC002995 0.773 D0L2LS 0.252
ENC002996 0.773 D02JNM 0.248
ENC001965 0.660 D04VIS 0.246
ENC003259 0.644 D04SFH 0.246
ENC005396 0.625 D0Y2YP 0.244
*Note: the compound similarity was calculated by RDKIT.