Natural Product: ENC003283

NPs Basic Information

Download MOL File
Name
Mojavensin A
Molecular Formula C50H77N13O14
IUPAC Name*
3-[(3S,6S,9R,12R,19S,22S,25S)-6,12,19,22-tetrakis(2-amino-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-16-(9-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
SMILES
CCC(C)CCCCCCCCC1CC(=O)N[C@@H](C(=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)N1)CC(=O)N)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N
InChI
InChI=1S/C50H77N13O14/c1-3-27(2)11-8-6-4-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t27?,29?,31-,32+,33+,34-,35-,36-,37-/m0/s1
InChIKey
CMYBONFRMPHHAP-IRSDMODVSA-N
Synonyms
Mojavensin A
CAS NA
PubChem CID 102599619
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: 1084.2 ALogp: -2.3
HBD: 13 HBA: 14
Rotatable Bonds: 23 Lipinski's rule of five: Rejected
Polar Surface Area: 460.0 Aromatic Rings: 3
Heavy Atoms: 77 QED Weighted: 0.049

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.908 MDCK Permeability: 0.00004660
Pgp-inhibitor: 0.018 Pgp-substrate: 0.999
Human Intestinal Absorption (HIA): 0.058 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 34.27%
Volume Distribution (VD): 0.499 Fu: 42.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.001
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.013
CYP2C9-inhibitor: 0.125 CYP2C9-substrate: 0.023
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.013
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.003

ADMET: Excretion

Clearance (CL): 1.365 Half-life (T1/2): 0.186

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.345
Drug-inuced Liver Injury (DILI): 0.007 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.853 Maximum Recommended Daily Dose: 0.933
Skin Sensitization: 0.09 Carcinogencity: 0.414
Eye Corrosion: 0.003 Eye Irritation: 0.001
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
ENC003171 0.930 D09PZZ 0.477
ENC003247 0.881 D0M3FJ 0.465
ENC002094 0.866 D0N4OW 0.463
ENC001950 0.852 D0U7SH 0.461
ENC001506 0.721 D0P4VX 0.450
ENC005271 0.486 D0H3MG 0.434
ENC001088 0.472 D08FJL 0.413
ENC005273 0.465 D09OOV 0.405
ENC005275 0.454 D02SBQ 0.401
ENC005274 0.449 D0D8XY 0.389
*Note: the compound similarity was calculated by RDKIT.