NPs Basic Information

Name
(3S,3aR,6S,6aR,7E,10S,11E,13R,14S,15Z,17aR)-6,13,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione
Molecular Formula C32H38N2O5
IUPAC Name*
(1R,3Z,5S,6R,7E,9S,11E,13R,14S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,20-dione
SMILES
C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)/C=C\[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O
InChI
InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25-26,28-30,33,35,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12-,18-14+/t17-,23-,25-,26-,28-,29+,30+,32+/m0/s1
InChIKey
VWKVHGIGUCPWKR-VNYNHGGISA-N
Synonyms
Cytoglobosin C; CHEBI:68761; Q27137164; (3S,3aR,6S,6aR,7E,10S,11E,13R,14S,15Z,17aR)-6,13,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione
CAS NA
PubChem CID 71768070
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: 530.7 ALogp: 2.1
HBD: 5 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 123.0 Aromatic Rings: 5
Heavy Atoms: 39 QED Weighted: 0.293

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.988 MDCK Permeability: 0.00001180
Pgp-inhibitor: 0.992 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.032 20% Bioavailability (F20%): 0.023
30% Bioavailability (F30%): 0.197

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.147 Plasma Protein Binding (PPB): 96.87%
Volume Distribution (VD): 0.4 Fu: 2.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.054 CYP1A2-substrate: 0.401
CYP2C19-inhibitor: 0.81 CYP2C19-substrate: 0.702
CYP2C9-inhibitor: 0.71 CYP2C9-substrate: 0.898
CYP2D6-inhibitor: 0.147 CYP2D6-substrate: 0.507
CYP3A4-inhibitor: 0.951 CYP3A4-substrate: 0.349

ADMET: Excretion

Clearance (CL): 8.958 Half-life (T1/2): 0.338

ADMET: Toxicity

hERG Blockers: 0.123 Human Hepatotoxicity (H-HT): 0.754
Drug-inuced Liver Injury (DILI): 0.16 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.687 Maximum Recommended Daily Dose: 0.937
Skin Sensitization: 0.409 Carcinogencity: 0.038
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.692
*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
ENC003226 0.815 D0W7WC 0.257
ENC002953 0.785 D01TSI 0.249
ENC002679 0.740 D02DMQ 0.248
ENC002443 0.701 D05EJG 0.240
ENC002440 0.662 D0BV3J 0.240
ENC002441 0.662 D0SP3D 0.236
ENC002120 0.639 D09NNH 0.236
ENC002682 0.636 D0V3ZA 0.235
ENC004469 0.636 D02XIY 0.228
ENC005215 0.609 D00YLW 0.219
*Note: the compound similarity was calculated by RDKIT.