NPs Basic Information

Name
Cristatumin D
Molecular Formula C19H21N3O4
IUPAC Name*
methyl (Z)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-(oxamoylamino)prop-2-enoate
SMILES
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C(/C(=O)OC)\NC(=O)C(=O)N
InChI
InChI=1S/C19H21N3O4/c1-5-19(2,3)15-12(11-8-6-7-9-13(11)21-15)10-14(18(25)26-4)22-17(24)16(20)23/h5-10,21H,1H2,2-4H3,(H2,20,23)(H,22,24)/b14-10-
InChIKey
WMAYXXXLOKRQKS-UVTDQMKNSA-N
Synonyms
Cristatumin D; CHEMBL2048728
CAS NA
PubChem CID 70684150
ChEMBL ID CHEMBL2048728
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Peptides

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: 355.4 ALogp: 3.0
HBD: 3 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 114.0 Aromatic Rings: 2
Heavy Atoms: 26 QED Weighted: 0.33

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.881 MDCK Permeability: 0.00002240
Pgp-inhibitor: 0.63 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.55 Plasma Protein Binding (PPB): 90.33%
Volume Distribution (VD): 0.41 Fu: 4.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.905 CYP1A2-substrate: 0.881
CYP2C19-inhibitor: 0.774 CYP2C19-substrate: 0.103
CYP2C9-inhibitor: 0.439 CYP2C9-substrate: 0.891
CYP2D6-inhibitor: 0.218 CYP2D6-substrate: 0.744
CYP3A4-inhibitor: 0.798 CYP3A4-substrate: 0.464

ADMET: Excretion

Clearance (CL): 2.324 Half-life (T1/2): 0.525

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.323
Drug-inuced Liver Injury (DILI): 0.947 AMES Toxicity: 0.164
Rat Oral Acute Toxicity: 0.692 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.282 Carcinogencity: 0.063
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.969
*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
ENC002214 0.541 D0J1MI 0.267
ENC002459 0.454 D0H5MB 0.263
ENC001957 0.447 D04OSE 0.257
ENC005569 0.447 D0W7WC 0.254
ENC004237 0.444 D08GJO 0.252
ENC004232 0.439 D0BV3J 0.252
ENC002717 0.438 D01JGV 0.250
ENC002446 0.432 D0U7GP 0.250
ENC004927 0.427 D05QHL 0.248
ENC004234 0.424 D07ONP 0.247
*Note: the compound similarity was calculated by RDKIT.