Natural Product: ENC005275

NPs Basic Information

Download MOL File
Name
acuminatum C
Molecular Formula C44H71N7O11
IUPAC Name*
3-[22-dodecan-2-yl-18-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
SMILES
CCCCCCCCCCC(C)C1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)O1
InChI
InChI=1S/C44H71N7O11/c1-8-9-10-11-12-13-14-15-16-26(4)34-24-36(55)50-38(29(7)52)43(60)47-27(5)39(56)46-28(6)40(57)48-32(21-22-35(45)54)41(58)49-33(23-30-17-19-31(53)20-18-30)42(59)51-37(25(2)3)44(61)62-34/h17-20,25-29,32-34,37-38,52-53H,8-16,21-24H2,1-7H3,(H2,45,54)(H,46,56)(H,47,60)(H,48,57)(H,49,58)(H,50,55)(H,51,59)/t26-,27+,28-,29-,32+,33-,34+,37+,38-/m1/s1
InChIKey
BRLXWEGCLDQJEL-OOQNKUTCSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 874.09 ALogp: 1.7
HBD: 9 HBA: 11
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 284.4 Aromatic Rings: 2
Heavy Atoms: 62 QED Weighted: 0.081

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.738 MDCK Permeability: 0.00003070
Pgp-inhibitor: 0.986 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.793 20% Bioavailability (F20%): 0.98
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.008 Plasma Protein Binding (PPB): 89.00%
Volume Distribution (VD): 0.396 Fu: 5.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.018
CYP2C19-inhibitor: 0.053 CYP2C19-substrate: 0.045
CYP2C9-inhibitor: 0.205 CYP2C9-substrate: 0.067
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.065
CYP3A4-inhibitor: 0.706 CYP3A4-substrate: 0.114

ADMET: Excretion

Clearance (CL): 2.605 Half-life (T1/2): 0.595

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.931
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.2 Maximum Recommended Daily Dose: 0.104
Skin Sensitization: 0.031 Carcinogencity: 0.007
Eye Corrosion: 0.003 Eye Irritation: 0.002
Respiratory Toxicity: 0.002
*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
ENC005273 0.915 D02SBQ 0.419
ENC003950 0.859 D0M3FJ 0.409
ENC005271 0.842 D08FJL 0.381
ENC005272 0.833 D0D8XY 0.377
ENC005274 0.832 D00ZCN 0.370
ENC005276 0.781 D0M2YE 0.368
ENC003684 0.634 D09OOV 0.363
ENC003716 0.598 D09PZZ 0.355
ENC002514 0.541 D0J7XL 0.349
ENC001506 0.528 D06TFE 0.345
*Note: the compound similarity was calculated by RDKIT.