Natural Product: ENC005272

NPs Basic Information

Download MOL File
Name
acuminatum F
Molecular Formula C45H73N7O12
IUPAC Name*
3-[3-butan-2-yl-6-[(3,4-dihydroxyphenyl)methyl]-23-dodecan-2-yl-18-(1-hydroxyethyl)-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclotricos-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)c(O)c2)C(=O)NC(C(C)CC)C(=O)O1
InChI
InChI=1S/C45H73N7O12/c1-8-10-11-12-13-14-15-16-17-26(4)35-24-37(57)51-39(29(7)53)44(62)48-27(5)40(58)47-28(6)41(59)49-31(19-21-36(46)56)42(60)50-32(22-30-18-20-33(54)34(55)23-30)43(61)52-38(25(3)9-2)45(63)64-35/h18,20,23,25-29,31-32,35,38-39,53-55H,8-17,19,21-22,24H2,1-7H3,(H2,46,56)(H,47,58)(H,48,62)(H,49,59)(H,50,60)(H,51,57)(H,52,61)/t25-,26+,27-,28+,29+,31-,32+,35-,38-,39+/m0/s1
InChIKey
OBDSYMWOEATGHN-WFOXBVGYSA-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: 904.12 ALogp: 1.8
HBD: 10 HBA: 12
Rotatable Bonds: 18 Lipinski's rule of five: Rejected
Polar Surface Area: 304.7 Aromatic Rings: 2
Heavy Atoms: 64 QED Weighted: 0.058

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.784 MDCK Permeability: 0.00001850
Pgp-inhibitor: 0.981 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.879 20% Bioavailability (F20%): 0.983
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.011 Plasma Protein Binding (PPB): 92.73%
Volume Distribution (VD): 0.36 Fu: 4.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.021
CYP2C19-inhibitor: 0.047 CYP2C19-substrate: 0.044
CYP2C9-inhibitor: 0.283 CYP2C9-substrate: 0.067
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.061
CYP3A4-inhibitor: 0.786 CYP3A4-substrate: 0.073

ADMET: Excretion

Clearance (CL): 2.663 Half-life (T1/2): 0.692

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.872
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.275
Skin Sensitization: 0.034 Carcinogencity: 0.006
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
ENC003950 0.856 D02SBQ 0.372
ENC005275 0.833 D0M3FJ 0.369
ENC005273 0.801 D0D8XY 0.365
ENC005271 0.800 D09OOV 0.357
ENC005274 0.782 D00ZCN 0.344
ENC005276 0.733 D08FJL 0.343
ENC003684 0.557 D0M1IO 0.335
ENC003716 0.524 D05HPI 0.335
ENC002057 0.493 D0K7NQ 0.331
ENC002514 0.490 D02XIY 0.329
*Note: the compound similarity was calculated by RDKIT.