Natural Product: ENC005725

NPs Basic Information

Download MOL File
Name
muyocopronol C
Molecular Formula C32H56O6
IUPAC Name*
18-ethyl-3,7,11,15-tetrahydroxy-2,6,8,10,12,14,16,20-octamethyldocosa-4,8,12,16-tetraenoicacid
SMILES
CCC(C)CC(C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=CC(O)C(C)C(=O)O)CC
InChI
InChI=1S/C32H56O6/c1-11-19(3)15-27(12-2)18-25(9)31(36)24(8)17-23(7)30(35)22(6)16-21(5)29(34)20(4)13-14-28(33)26(10)32(37)38/h13-14,16-20,22,24,26-31,33-36H,11-12,15H2,1-10H3,(H,37,38)/b14-13+,21-16+,23-17+,25-18+/t19?,20-,22-,24-,26+,27?,28+,29-,30-,31-/m0/s1
InChIKey
LNNKNTWIMAGYSQ-RTJPJALOSA-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: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesterterpenoids
          • Direct Parent: Sesterterpenoids

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: 536.79 ALogp: 5.9
HBD: 5 HBA: 5
Rotatable Bonds: 17 Lipinski's rule of five: Rejected
Polar Surface Area: 118.2 Aromatic Rings: 0
Heavy Atoms: 38 QED Weighted: 0.146

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.926 MDCK Permeability: 0.00000905
Pgp-inhibitor: 0.002 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.842 20% Bioavailability (F20%): 0.022
30% Bioavailability (F30%): 0.43

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.345 Plasma Protein Binding (PPB): 90.46%
Volume Distribution (VD): 0.794 Fu: 2.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.286
CYP2C19-inhibitor: 0.003 CYP2C19-substrate: 0.884
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.063 CYP3A4-substrate: 0.215

ADMET: Excretion

Clearance (CL): 4.763 Half-life (T1/2): 0.106

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.049
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.083 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.005 Carcinogencity: 0.01
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.018
*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
ENC005724 0.718 D02KFP 0.188
ENC005723 0.571 D0B8SY 0.185
ENC005021 0.380 D03KIA 0.184
ENC004454 0.314 D0N3NO 0.162
ENC005126 0.282 D03SVX 0.161
ENC002304 0.269 D0VM8K 0.158
ENC005670 0.244 D09XWD 0.156
ENC005668 0.243 D02RQU 0.155
ENC005666 0.243 D0RA5Q 0.154
ENC002712 0.240 D06HZY 0.153
*Note: the compound similarity was calculated by RDKIT.