Natural Product: ENC003424

NPs Basic Information

Download MOL File
Name
Eurocristatine
Molecular Formula C32H36N6O4
IUPAC Name*
(1R,4R,7S,9R)-9-[(1R,4R,7S,9R)-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES
CC(C)[C@@H]1C(=O)N2[C@@H](C[C@]3([C@@H]2NC4=CC=CC=C43)[C@]56C[C@H]7C(=O)N[C@@H](C(=O)N7[C@H]5NC8=CC=CC=C68)C(C)C)C(=O)N1
InChI
InChI=1S/C32H36N6O4/c1-15(2)23-27(41)37-21(25(39)35-23)13-31(17-9-5-7-11-19(17)33-29(31)37)32-14-22-26(40)36-24(16(3)4)28(42)38(22)30(32)34-20-12-8-6-10-18(20)32/h5-12,15-16,21-24,29-30,33-34H,13-14H2,1-4H3,(H,35,39)(H,36,40)/t21-,22-,23+,24+,29+,30+,31-,32-/m0/s1
InChIKey
VKGJCECPEIOHGI-VYWSVDQRSA-N
Synonyms
Eurocristatine; (+)-Eurocristatine; J3.521.376G
CAS NA
PubChem CID 132566179
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyrroloindoles
          • Direct Parent: Pyrroloindoles

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: 568.7 ALogp: 3.9
HBD: 4 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 123.0 Aromatic Rings: 8
Heavy Atoms: 42 QED Weighted: 0.452

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.464 MDCK Permeability: 0.00001880
Pgp-inhibitor: 0.979 Pgp-substrate: 0.939
Human Intestinal Absorption (HIA): 0.909 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.056 Plasma Protein Binding (PPB): 93.76%
Volume Distribution (VD): 0.682 Fu: 4.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.043
CYP2C19-inhibitor: 0.407 CYP2C19-substrate: 0.358
CYP2C9-inhibitor: 0.779 CYP2C9-substrate: 0.079
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.093
CYP3A4-inhibitor: 0.874 CYP3A4-substrate: 0.494

ADMET: Excretion

Clearance (CL): 3.012 Half-life (T1/2): 0.145

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.96
Drug-inuced Liver Injury (DILI): 0.923 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.865 Maximum Recommended Daily Dose: 0.504
Skin Sensitization: 0.533 Carcinogencity: 0.013
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0.033
*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
ENC005881 0.674 D0J7XL 0.303
ENC004848 0.411 D0L7LC 0.278
ENC001500 0.407 D09NNH 0.249
ENC002594 0.378 D0M2YE 0.247
ENC003490 0.376 D02XIY 0.243
ENC003381 0.372 D0K4CQ 0.236
ENC003176 0.367 D01TSI 0.236
ENC004849 0.366 D0E0RY 0.233
ENC002971 0.361 D0W7RJ 0.232
ENC003382 0.361 D05MQK 0.232
*Note: the compound similarity was calculated by RDKIT.