Natural Product: ENC001506

NPs Basic Information

Download MOL File
Name
Bacillomycin
Molecular Formula C45H68N10O15
IUPAC Name*
3-[(3R,6R,9S,16S,19R,22S,25S)-3,9-bis(2-amino-2-oxoethyl)-16-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-13-octyl-2,5,8,11,15,18,21,24-octaoxo-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-22-yl]propanoic acid
SMILES
CCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CO)CCC(=O)O)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
InChI
InChI=1S/C45H68N10O15/c1-3-4-5-6-7-8-10-26-20-36(61)49-30(21-34(46)59)41(66)51-29(19-25-12-14-27(58)15-13-25)40(65)52-31(22-35(47)60)45(70)55-18-9-11-33(55)43(68)50-28(16-17-37(62)63)39(64)53-32(23-56)42(67)54-38(24(2)57)44(69)48-26/h12-15,24,26,28-33,38,56-58H,3-11,16-23H2,1-2H3,(H2,46,59)(H2,47,60)(H,48,69)(H,49,61)(H,50,68)(H,51,66)(H,52,65)(H,53,64)(H,54,67)(H,62,63)/t24-,26?,28+,29-,30+,31-,32-,33+,38+/m1/s1
InChIKey
VLKSXJAPRDAENT-OWGHDAAGSA-N
Synonyms
Bacillomycin; 76012-17-4; Q4838953
CAS 76012-17-4
PubChem CID 3086051
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Peptidomimetics
        • Subclass: Hybrid peptides
          • Direct Parent: Hybrid 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: 989.1 ALogp: -1.1
HBD: 13 HBA: 15
Rotatable Bonds: 18 Lipinski's rule of five: Rejected
Polar Surface Area: 408.0 Aromatic Rings: 3
Heavy Atoms: 70 QED Weighted: 0.064

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.754 MDCK Permeability: 0.00001280
Pgp-inhibitor: 0.2 Pgp-substrate: 1
Human Intestinal Absorption (HIA): 0.988 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 44.12%
Volume Distribution (VD): 0.327 Fu: 43.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.001
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.019
CYP2C9-inhibitor: 0.059 CYP2C9-substrate: 0.17
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.018
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.001

ADMET: Excretion

Clearance (CL): 1.161 Half-life (T1/2): 0.609

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.571
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.237 Maximum Recommended Daily Dose: 0.081
Skin Sensitization: 0.048 Carcinogencity: 0.03
Eye Corrosion: 0.003 Eye Irritation: 0.002
Respiratory Toxicity: 0.003
*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
ENC001950 0.783 D0M3FJ 0.459
ENC003247 0.778 D00GNJ 0.448
ENC003171 0.776 D09PZZ 0.445
ENC002094 0.758 D02SBQ 0.442
ENC003283 0.721 D06WKA 0.437
ENC005271 0.545 D0N4OW 0.427
ENC005273 0.534 D0U7SH 0.424
ENC005275 0.528 D0J7XL 0.418
ENC005274 0.515 D0D8XY 0.417
ENC001088 0.509 D0P4VX 0.411
*Note: the compound similarity was calculated by RDKIT.