Natural Product: ENC003271

NPs Basic Information

Download MOL File
Name
Trichomide B
Molecular Formula C31H53N5O7
IUPAC Name*
(3R,10S,13S,16S,19S,20S)-13,16-bis[(2S)-butan-2-yl]-10,11,20-trimethyl-3-(2-methylpropyl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CC[C@@H]([C@H]2C(=O)N1)C)CC(C)C)C)C)[C@@H](C)CC
InChI
InChI=1S/C31H53N5O7/c1-10-18(5)24-28(39)34-25(19(6)11-2)31(42)35(9)21(8)27(38)32-14-12-23(37)43-22(16-17(3)4)30(41)36-15-13-20(7)26(36)29(40)33-24/h17-22,24-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)/t18-,19-,20-,21-,22+,24-,25-,26-/m0/s1
InChIKey
YQOPTYPRANXBLW-YVJFYBQISA-N
Synonyms
Trichomide B
CAS NA
PubChem CID 102435899
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Peptidomimetics
        • Subclass: Depsipeptides
          • Direct Parent: Cyclic depsipeptides

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: 607.8 ALogp: 3.4
HBD: 3 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 154.0 Aromatic Rings: 2
Heavy Atoms: 43 QED Weighted: 0.391

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.294 MDCK Permeability: 0.00000935
Pgp-inhibitor: 0.997 Pgp-substrate: 0.96
Human Intestinal Absorption (HIA): 0.095 20% Bioavailability (F20%): 0.556
30% Bioavailability (F30%): 0.865

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.13 Plasma Protein Binding (PPB): 82.78%
Volume Distribution (VD): 0.587 Fu: 5.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.039
CYP2C19-inhibitor: 0.076 CYP2C19-substrate: 0.367
CYP2C9-inhibitor: 0.099 CYP2C9-substrate: 0.039
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.064
CYP3A4-inhibitor: 0.854 CYP3A4-substrate: 0.234

ADMET: Excretion

Clearance (CL): 6.142 Half-life (T1/2): 0.664

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.889
Drug-inuced Liver Injury (DILI): 0.77 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.552 Maximum Recommended Daily Dose: 0.407
Skin Sensitization: 0.05 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.021
*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
ENC003706 0.855 D0L7LC 0.285
ENC003645 0.614 D02SBQ 0.283
ENC003175 0.396 D08FJL 0.281
ENC005469 0.396 D0D8XY 0.266
ENC002373 0.390 D00ZCN 0.261
ENC005563 0.380 D05AFC 0.256
ENC003254 0.369 D0J7XL 0.255
ENC005449 0.365 D0M3FJ 0.254
ENC002515 0.343 D0O3YF 0.252
ENC005343 0.340 D0L9HX 0.249
*Note: the compound similarity was calculated by RDKIT.