Natural Product: ENC002680

NPs Basic Information

Download MOL File
Name
Cytoglobosin E
Molecular Formula C32H36N2O5
IUPAC Name*
(1S,7E,9S,11E,13S,16S,17R,18S)-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,6,20-tetrone
SMILES
C[C@H]\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)CO
InChI
InChI=1S/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-10,13-14,16,18,20,23,26,29,33,35H,7,11-12,15,17H2,1-3H3,(H,34,39)/b8-6+,19-13+/t18-,20+,23-,26-,29-,32+/m0/s1
InChIKey
HBNDUJJOOQPFON-VTIMCAMGSA-N
Synonyms
Cytoglobosin E; CHEBI:68763; CHEMBL1097909; Q27137166; (3S,3aR,4S,6aS,7E,10S,11E,17aS)-5-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-3,3a,4,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone
CAS NA
PubChem CID 46209920
ChEMBL ID CHEMBL1097909
*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

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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

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NPs Physi-Chem Properties

Molecular Weight: 528.6 ALogp: 3.1
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 116.0 Aromatic Rings: 5
Heavy Atoms: 39 QED Weighted: 0.305

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.911 MDCK Permeability: 0.00001100
Pgp-inhibitor: 0.136 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.085 20% Bioavailability (F20%): 0.538
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.795 Plasma Protein Binding (PPB): 97.23%
Volume Distribution (VD): 0.464 Fu: 2.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.15 CYP1A2-substrate: 0.192
CYP2C19-inhibitor: 0.516 CYP2C19-substrate: 0.277
CYP2C9-inhibitor: 0.545 CYP2C9-substrate: 0.243
CYP2D6-inhibitor: 0.254 CYP2D6-substrate: 0.158
CYP3A4-inhibitor: 0.955 CYP3A4-substrate: 0.25

ADMET: Excretion

Clearance (CL): 7.062 Half-life (T1/2): 0.347

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.195
Drug-inuced Liver Injury (DILI): 0.901 AMES Toxicity: 0.505
Rat Oral Acute Toxicity: 0.908 Maximum Recommended Daily Dose: 0.958
Skin Sensitization: 0.423 Carcinogencity: 0.754
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.985
*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.