Natural Product: ENC001983

NPs Basic Information

Download MOL File
Name
cyclo[Asp-D-Leu-Leu-ObAla(3-isododecyl)-Glu-Leu-D-Leu-Val]
Molecular Formula C53H93N7O13
IUPAC Name*
3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
SMILES
CC(C)CCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
InChI
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36?,37-,38-,39+,40+,41-,42-,46-/m0/s1
InChIKey
NJGWOFRZMQRKHT-VKBYPPDESA-N
Synonyms
Surfactin; 24730-31-2
CAS 24730-31-2
PubChem CID 10129764
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: 1036.3 ALogp: 8.8
HBD: 9 HBA: 13
Rotatable Bonds: 24 Lipinski's rule of five: Rejected
Polar Surface Area: 305.0 Aromatic Rings: 1
Heavy Atoms: 73 QED Weighted: 0.043

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.75 MDCK Permeability: 0.00009190
Pgp-inhibitor: 0.29 Pgp-substrate: 0.99
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.97
30% Bioavailability (F30%): 0.934

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.006 Plasma Protein Binding (PPB): 95.51%
Volume Distribution (VD): 0.398 Fu: 3.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.003
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.036
CYP2C9-inhibitor: 0.159 CYP2C9-substrate: 0.998
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.027
CYP3A4-inhibitor: 0.255 CYP3A4-substrate: 0.045

ADMET: Excretion

Clearance (CL): 2.142 Half-life (T1/2): 0.747

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.973
Drug-inuced Liver Injury (DILI): 0.155 AMES Toxicity: 0.002
Rat Oral Acute Toxicity: 0.093 Maximum Recommended Daily Dose: 0.93
Skin Sensitization: 0.136 Carcinogencity: 0.068
Eye Corrosion: 0.003 Eye Irritation: 0.004
Respiratory Toxicity: 0.023
*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
ENC002910 0.969 D0K7NQ 0.446
ENC003254 0.485 D0J7XL 0.403
ENC005273 0.482 D09OOV 0.384
ENC002094 0.455 D0Q3BV 0.362
ENC005275 0.452 D0M1IO 0.357
ENC003247 0.449 D07FEC 0.356
ENC001506 0.440 D05HPI 0.337
ENC005271 0.439 D0O3YF 0.327
ENC003950 0.436 D0L9HX 0.324
ENC005272 0.432 D06TFE 0.299
*Note: the compound similarity was calculated by RDKIT.