Natural Product: ENC003014

NPs Basic Information

Download MOL File
Name
Chartarlactam C
Molecular Formula C23H31NO5
IUPAC Name*
(3R,4R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4-(hydroxymethyl)-4,7,8a-trimethylspiro[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]([C@@]2(C)CO)O)C
InChI
InChI=1S/C23H31NO5/c1-12-4-5-17-21(2,11-25)18(27)6-7-22(17,3)23(12)9-14-16(26)8-13-15(19(14)29-23)10-24-20(13)28/h8,12,17-18,25-27H,4-7,9-11H2,1-3H3,(H,24,28)/t12-,17+,18-,21+,22+,23-/m1/s1
InChIKey
UKFJJQFTYRFTPB-MLQVOUEBSA-N
Synonyms
Chartarlactam C; CHEMBL3104966
CAS NA
PubChem CID 76321121
ChEMBL ID CHEMBL3104966
*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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 401.5 ALogp: 3.1
HBD: 4 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 99.0 Aromatic Rings: 5
Heavy Atoms: 29 QED Weighted: 0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.202 MDCK Permeability: 0.00000453
Pgp-inhibitor: 0.005 Pgp-substrate: 0.978
Human Intestinal Absorption (HIA): 0.2 20% Bioavailability (F20%): 0.854
30% Bioavailability (F30%): 0.476

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.332 Plasma Protein Binding (PPB): 92.21%
Volume Distribution (VD): 1.076 Fu: 14.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.474 CYP1A2-substrate: 0.597
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.33
CYP2C9-inhibitor: 0.169 CYP2C9-substrate: 0.437
CYP2D6-inhibitor: 0.374 CYP2D6-substrate: 0.346
CYP3A4-inhibitor: 0.376 CYP3A4-substrate: 0.179

ADMET: Excretion

Clearance (CL): 10.28 Half-life (T1/2): 0.761

ADMET: Toxicity

hERG Blockers: 0.107 Human Hepatotoxicity (H-HT): 0.603
Drug-inuced Liver Injury (DILI): 0.094 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.972 Maximum Recommended Daily Dose: 0.971
Skin Sensitization: 0.918 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.148
Respiratory Toxicity: 0.927
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.