Natural Product: ENC003110

NPs Basic Information

Download MOL File
Name
(3S,3'S)-4-Methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
Molecular Formula C17H14N2O3
IUPAC Name*
(3S,3'S)-4-methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
SMILES
CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@@H](O3)C4=CC=CC=C4
InChI
InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17-/m0/s1
InChIKey
APLKWZASYUZSBL-YOEHRIQHSA-N
Synonyms
Cyclopenin; 19553-26-5; (3S,3'S)-4-Methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione; (+/-)-Cyclopenin; ZINC4995793; HY-113626A; CS-0255406
CAS NA
PubChem CID 92246598
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzodiazepines
        • Subclass: 1,4-benzodiazepines
          • Direct Parent: 1,4-benzodiazepines

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: 294.3 ALogp: 1.5
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 61.9 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.823

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.657 MDCK Permeability: 0.00003560
Pgp-inhibitor: 0.539 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.928 Plasma Protein Binding (PPB): 80.16%
Volume Distribution (VD): 0.895 Fu: 13.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.429 CYP1A2-substrate: 0.728
CYP2C19-inhibitor: 0.595 CYP2C19-substrate: 0.873
CYP2C9-inhibitor: 0.523 CYP2C9-substrate: 0.208
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.804
CYP3A4-inhibitor: 0.185 CYP3A4-substrate: 0.912

ADMET: Excretion

Clearance (CL): 3.244 Half-life (T1/2): 0.226

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.125
Drug-inuced Liver Injury (DILI): 0.977 AMES Toxicity: 0.57
Rat Oral Acute Toxicity: 0.494 Maximum Recommended Daily Dose: 0.13
Skin Sensitization: 0.86 Carcinogencity: 0.901
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.073
*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
ENC003111 0.753 D08FTG 0.514
ENC002563 0.577 D06UDO 0.435
ENC004892 0.557 D0E4DW 0.422
ENC004648 0.494 D05AFX 0.400
ENC004650 0.437 D0B1FE 0.375
ENC004649 0.429 D0QL3P 0.360
ENC002863 0.427 D06BYV 0.360
ENC002594 0.420 D07VHR 0.358
ENC003246 0.393 D0QV5T 0.352
ENC003221 0.393 D08CCE 0.352
*Note: the compound similarity was calculated by RDKIT.