Natural Product: ENC005881

NPs Basic Information

Download MOL File
Name
Cristatumin C
Molecular Formula C33H38N6O
IUPAC Name*
3-methylidene-9-(4-methyl-3,6-dimethylidene-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-trien-6-one
SMILES
C=C1NC(C)C(=C)N2C1CC1(C34CC5C(=O)NC(C(C)C)C(=C)N5C3Nc3ccccc34)c3ccccc3NC21
InChI
InChI=1S/C33H38N6O/c1-17(2)28-21(6)39-27(29(40)37-28)16-33(23-12-8-10-14-25(23)36-31(33)39)32-15-26-19(4)34-18(3)20(5)38(26)30(32)35-24-13-9-7-11-22(24)32/h7-14,17-18,26-28,30-31,34-36H,4-6,15-16H2,1-3H3,(H,37,40)/t18-,26-,27-,28-,30+,31+,32?,33-/m1/s1
InChIKey
KYGBZFMUPGPMMB-HTOCGNBQSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 534.71 ALogp: 4.2
HBD: 4 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 71.7 Aromatic Rings: 8
Heavy Atoms: 40 QED Weighted: 0.445

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.343 MDCK Permeability: 0.00020260
Pgp-inhibitor: 0.888 Pgp-substrate: 0.035
Human Intestinal Absorption (HIA): 0.562 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 95.63%
Volume Distribution (VD): 1.628 Fu: 3.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.055
CYP2C19-inhibitor: 0.952 CYP2C19-substrate: 0.412
CYP2C9-inhibitor: 0.943 CYP2C9-substrate: 0.08
CYP2D6-inhibitor: 0.192 CYP2D6-substrate: 0.243
CYP3A4-inhibitor: 0.965 CYP3A4-substrate: 0.921

ADMET: Excretion

Clearance (CL): 5.109 Half-life (T1/2): 0.023

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.382
Drug-inuced Liver Injury (DILI): 0.755 AMES Toxicity: 0.047
Rat Oral Acute Toxicity: 1 Maximum Recommended Daily Dose: 0.929
Skin Sensitization: 0.34 Carcinogencity: 0.445
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.975
*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
ENC003424 0.674 D0K4CQ 0.245
ENC002594 0.381 D0V9WF 0.238
ENC004848 0.367 D03KQF 0.232
ENC001500 0.362 D0E0RY 0.232
ENC003381 0.330 D09NNH 0.230
ENC003490 0.328 D0J6WW 0.229
ENC004849 0.324 D0J7XL 0.224
ENC003176 0.324 D00HZV 0.222
ENC003601 0.321 D0R6RO 0.220
ENC003382 0.319 D01TSI 0.216
*Note: the compound similarity was calculated by RDKIT.