Natural Product: ENC003175

NPs Basic Information

Download MOL File
Name
cyclo[D-Cys(1)-D-Cys(1)-D-Val-D-Leu-Ile]
Molecular Formula C23H39N5O5S2
IUPAC Name*
(1S,4S,7R,10R,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)C(C)C)NC2=O
InChI
InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14+,15+,16+,17+,18-/m0/s1
InChIKey
RNCGDQLZIATDOU-PZELGXHYSA-N
Synonyms
Malformin A1
CAS NA
PubChem CID 101632905
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Oligopeptides

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: 529.7 ALogp: 2.1
HBD: 5 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 196.0 Aromatic Rings: 2
Heavy Atoms: 35 QED Weighted: 0.334

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.679 MDCK Permeability: 0.00000379
Pgp-inhibitor: 0.267 Pgp-substrate: 0.994
Human Intestinal Absorption (HIA): 0.709 20% Bioavailability (F20%): 0.084
30% Bioavailability (F30%): 0.081

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.076 Plasma Protein Binding (PPB): 63.37%
Volume Distribution (VD): 0.539 Fu: 19.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.03
CYP2C19-inhibitor: 0.077 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.154 CYP2C9-substrate: 0.039
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.076
CYP3A4-inhibitor: 0.202 CYP3A4-substrate: 0.109

ADMET: Excretion

Clearance (CL): 6.912 Half-life (T1/2): 0.402

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.181
Drug-inuced Liver Injury (DILI): 0.018 AMES Toxicity: 0.039
Rat Oral Acute Toxicity: 0.174 Maximum Recommended Daily Dose: 0.135
Skin Sensitization: 0.121 Carcinogencity: 0.123
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.239
*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
ENC005469 1.000 D0L7LC 0.422
ENC003254 0.519 D02SBQ 0.375
ENC002373 0.455 D0M3FJ 0.332
ENC002515 0.422 D0D8XY 0.321
ENC002514 0.406 D07FEC 0.288
ENC004731 0.405 D08FJL 0.283
ENC003271 0.396 D0J7XL 0.280
ENC001136 0.340 D0M2YE 0.266
ENC000990 0.333 D0K7NQ 0.264
ENC005563 0.330 D02XIY 0.258
*Note: the compound similarity was calculated by RDKIT.