Natural Product: ENC003552

NPs Basic Information

Download MOL File
Name
Chartarlactam A
Molecular Formula C23H29NO5
IUPAC Name*
3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-furo[2,3-e]isoindole]-6',8'-dione
SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)C(=O)NC5=O)O)C)O)(C)C
InChI
InChI=1S/C23H29NO5/c1-11-5-6-15-21(2,3)16(26)7-8-22(15,4)23(11)10-13-14(25)9-12-17(18(13)29-23)20(28)24-19(12)27/h9,11,15-16,25-26H,5-8,10H2,1-4H3,(H,24,27,28)
InChIKey
JGLXRTLGZYXTLO-UHFFFAOYSA-N
Synonyms
Chartarlactam A; 1528745-88-1; 3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-furo[2,3-e]isoindole]-6',8'-dione
CAS NA
PubChem CID 137796386
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Phthalimides

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: 399.5 ALogp: 3.7
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 5
Heavy Atoms: 29 QED Weighted: 0.574

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.948 MDCK Permeability: 0.00001450
Pgp-inhibitor: 0.038 Pgp-substrate: 0.974
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.035

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.771 Plasma Protein Binding (PPB): 91.15%
Volume Distribution (VD): 0.742 Fu: 6.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.073 CYP1A2-substrate: 0.434
CYP2C19-inhibitor: 0.155 CYP2C19-substrate: 0.673
CYP2C9-inhibitor: 0.519 CYP2C9-substrate: 0.841
CYP2D6-inhibitor: 0.085 CYP2D6-substrate: 0.29
CYP3A4-inhibitor: 0.212 CYP3A4-substrate: 0.198

ADMET: Excretion

Clearance (CL): 10.543 Half-life (T1/2): 0.093

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.283
Drug-inuced Liver Injury (DILI): 0.092 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.719 Maximum Recommended Daily Dose: 0.894
Skin Sensitization: 0.193 Carcinogencity: 0.027
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.455
*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 0.753 D0L2LS 0.263
ENC002673 0.753 D0Z1XD 0.261
ENC003020 0.753 D0Q6NZ 0.261
ENC003789 0.753 D03XOC 0.259
ENC002996 0.753 D04GJN 0.256
ENC002995 0.753 D0I2SD 0.256
ENC003008 0.657 D0W2EK 0.254
ENC002034 0.657 D0IL7L 0.250
ENC002992 0.657 D0IX6I 0.250
ENC003014 0.622 D0U3GL 0.250
*Note: the compound similarity was calculated by RDKIT.