Natural Product: ENC002896

NPs Basic Information

Download MOL File
Name
Cristatumin B
Molecular Formula C29H39N3O3
IUPAC Name*
(3S,6S)-3-(hydroxymethyl)-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
SMILES
CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)C[C@H]3C(=O)N[C@H](C(=O)N3)CO)CC=C(C)C)C
InChI
InChI=1S/C29H39N3O3/c1-8-29(6,7)26-22(15-23-27(34)31-24(16-33)28(35)30-23)21-14-19(11-9-17(2)3)13-20(25(21)32-26)12-10-18(4)5/h8-10,13-14,23-24,32-33H,1,11-12,15-16H2,2-7H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
InChIKey
MSZGZJISTUDEGW-ZEQRLZLVSA-N
Synonyms
Cristatumin B; CHEMBL2048727
CAS NA
PubChem CID 70682035
ChEMBL ID CHEMBL2048727
*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: Alpha amino acids and der

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: 477.6 ALogp: 6.5
HBD: 4 HBA: 3
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 94.2 Aromatic Rings: 3
Heavy Atoms: 35 QED Weighted: 0.393

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.96 MDCK Permeability: 0.00000819
Pgp-inhibitor: 0.421 Pgp-substrate: 0.26
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.337 Plasma Protein Binding (PPB): 88.99%
Volume Distribution (VD): 1.079 Fu: 5.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.192 CYP1A2-substrate: 0.178
CYP2C19-inhibitor: 0.829 CYP2C19-substrate: 0.103
CYP2C9-inhibitor: 0.76 CYP2C9-substrate: 0.618
CYP2D6-inhibitor: 0.837 CYP2D6-substrate: 0.358
CYP3A4-inhibitor: 0.936 CYP3A4-substrate: 0.404

ADMET: Excretion

Clearance (CL): 2.957 Half-life (T1/2): 0.167

ADMET: Toxicity

hERG Blockers: 0.081 Human Hepatotoxicity (H-HT): 0.835
Drug-inuced Liver Injury (DILI): 0.652 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.914 Maximum Recommended Daily Dose: 0.422
Skin Sensitization: 0.198 Carcinogencity: 0.123
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.973
*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
ENC000859 0.851 D06BLQ 0.214
ENC003867 0.810 D0Q0PR 0.209
ENC003866 0.810 D03VFL 0.201
ENC004457 0.626 D0W7WC 0.193
ENC005008 0.622 D0Q8NJ 0.187
ENC002069 0.596 D0O6KE 0.186
ENC002068 0.582 D02SBQ 0.185
ENC003796 0.562 D0NG7O 0.183
ENC002460 0.450 D06FVX 0.183
ENC002630 0.438 D0R0MW 0.182
*Note: the compound similarity was calculated by RDKIT.