Natural Product: ENC001965

NPs Basic Information

Download MOL File
Name
(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
Molecular Formula C25H35NO6
IUPAC Name*
(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCO)O)(C[C@H]([C@H](C2(C)C)O)O)C
InChI
InChI=1S/C25H35NO6/c1-13-5-6-19-23(2,3)21(30)18(29)11-24(19,4)25(13)10-15-17(28)9-14-16(20(15)32-25)12-26(7-8-27)22(14)31/h9,13,18-19,21,27-30H,5-8,10-12H2,1-4H3/t13-,18-,19+,21-,24+,25-/m1/s1
InChIKey
PAILZINGRRXKCY-RNIWIPBASA-N
Synonyms
CHEMBL3104978; F1839-E
CAS NA
PubChem CID 10026548
ChEMBL ID CHEMBL3104978
*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: 445.5 ALogp: 2.3
HBD: 4 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 111.0 Aromatic Rings: 5
Heavy Atoms: 32 QED Weighted: 0.557

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.318 MDCK Permeability: 0.00000686
Pgp-inhibitor: 0.059 Pgp-substrate: 0.982
Human Intestinal Absorption (HIA): 0.646 20% Bioavailability (F20%): 0.903
30% Bioavailability (F30%): 0.284

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.763 Plasma Protein Binding (PPB): 79.80%
Volume Distribution (VD): 1.639 Fu: 22.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.089 CYP1A2-substrate: 0.226
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.556
CYP2C9-inhibitor: 0.123 CYP2C9-substrate: 0.324
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.2
CYP3A4-inhibitor: 0.065 CYP3A4-substrate: 0.171

ADMET: Excretion

Clearance (CL): 10.146 Half-life (T1/2): 0.56

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.271
Drug-inuced Liver Injury (DILI): 0.207 AMES Toxicity: 0.494
Rat Oral Acute Toxicity: 0.856 Maximum Recommended Daily Dose: 0.942
Skin Sensitization: 0.926 Carcinogencity: 0.768
Eye Corrosion: 0.003 Eye Irritation: 0.085
Respiratory Toxicity: 0.909
*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
ENC002034 0.792 D0KR5B 0.264
ENC002992 0.792 D0D1SG 0.264
ENC003009 0.729 D04VIS 0.260
ENC001975 0.729 D0D2TN 0.260
ENC003017 0.729 D08PIQ 0.260
ENC002009 0.660 D02JNM 0.252
ENC003012 0.660 D0Y2YP 0.248
ENC003008 0.654 D0CW1P 0.246
ENC003019 0.649 D07DVK 0.246
ENC003259 0.582 D0IT2G 0.246
*Note: the compound similarity was calculated by RDKIT.