Natural Product: ENC003259

NPs Basic Information

Download MOL File
Name
[(3R,4aS,6R)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl] acetate
Molecular Formula C25H33NO6
IUPAC Name*
[(3R,4aS,6R)-3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl] acetate
SMILES
C[C@@H]1CCC2[C@@](C13CC4=C(C=C5C(=C4O3)CNC5=O)O)(C[C@H](C(C2(C)C)OC(=O)C)O)C
InChI
InChI=1S/C25H33NO6/c1-12-6-7-19-23(3,4)21(31-13(2)27)18(29)10-24(19,5)25(12)9-15-17(28)8-14-16(20(15)32-25)11-26-22(14)30/h8,12,18-19,21,28-29H,6-7,9-11H2,1-5H3,(H,26,30)/t12-,18-,19?,21?,24+,25?/m1/s1
InChIKey
JOLITHWHEFIGDT-OYTJFVJTSA-N
Synonyms
Chartarlactam K
CAS NA
PubChem CID 102362354
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: 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: 443.5 ALogp: 3.3
HBD: 3 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 105.0 Aromatic Rings: 5
Heavy Atoms: 32 QED Weighted: 0.569

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.968 MDCK Permeability: 0.00000706
Pgp-inhibitor: 0.024 Pgp-substrate: 0.99
Human Intestinal Absorption (HIA): 0.044 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.174 Plasma Protein Binding (PPB): 95.33%
Volume Distribution (VD): 0.956 Fu: 13.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.075 CYP1A2-substrate: 0.273
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.377
CYP2C9-inhibitor: 0.336 CYP2C9-substrate: 0.9
CYP2D6-inhibitor: 0.771 CYP2D6-substrate: 0.317
CYP3A4-inhibitor: 0.325 CYP3A4-substrate: 0.323

ADMET: Excretion

Clearance (CL): 10.183 Half-life (T1/2): 0.382

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.437
Drug-inuced Liver Injury (DILI): 0.434 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.843 Maximum Recommended Daily Dose: 0.929
Skin Sensitization: 0.34 Carcinogencity: 0.043
Eye Corrosion: 0.003 Eye Irritation: 0.044
Respiratory Toxicity: 0.905
*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
ENC005397 0.802 D0D2TN 0.290
ENC001975 0.785 D04SFH 0.270
ENC003017 0.785 D09WYX 0.268
ENC003009 0.785 D0X7XG 0.265
ENC003020 0.708 D0KR5B 0.264
ENC002673 0.708 D0D1SG 0.264
ENC005396 0.708 D0P0HT 0.262
ENC003012 0.644 D02JNM 0.261
ENC002009 0.644 D0I2SD 0.260
ENC002994 0.640 D08PIQ 0.260
*Note: the compound similarity was calculated by RDKIT.