Natural Product: ENC005724

NPs Basic Information

Download MOL File
Name
muyocopronol B
Molecular Formula C38H68O11
IUPAC Name*
1,2,4,5,6-pentahydroxyhexan-3-yl18-ethyl-3,7,11,15-tetrahydroxy-2,6,8,10,12,14,16,20-octamethyldocosa-4,8,12,16-tetraenoate
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)OC(C(O)CO)C(O)C(O)CO)CC
InChI
InChI=1S/C38H68O11/c1-11-21(3)15-29(12-2)18-27(9)35(46)26(8)17-25(7)34(45)24(6)16-23(5)33(44)22(4)13-14-30(41)28(10)38(48)49-37(32(43)20-40)36(47)31(42)19-39/h13-14,16-18,21-22,24,26,28-37,39-47H,11-12,15,19-20H2,1-10H3/b14-13+,23-16+,25-17+,27-18+/t21?,22-,24-,26-,28+,29?,30+,31+,32+,33-,34-,35-,36+,37+/m0/s1
InChIKey
LNNCBGCUNXQLNQ-PCMLKGJXSA-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: Endocannabinoids
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Endocannabinoids

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: 700.95 ALogp: 2.8
HBD: 9 HBA: 11
Rotatable Bonds: 23 Lipinski's rule of five: Rejected
Polar Surface Area: 208.4 Aromatic Rings: 0
Heavy Atoms: 49 QED Weighted: 0.056

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.046 MDCK Permeability: 0.00008850
Pgp-inhibitor: 0.908 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.978 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.794

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.104 Plasma Protein Binding (PPB): 77.27%
Volume Distribution (VD): 0.791 Fu: 4.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.049
CYP2C19-inhibitor: 0.001 CYP2C19-substrate: 0.075
CYP2C9-inhibitor: 0 CYP2C9-substrate: 0.18
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.06
CYP3A4-inhibitor: 0.122 CYP3A4-substrate: 0.229

ADMET: Excretion

Clearance (CL): 3.36 Half-life (T1/2): 0.082

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.19
Drug-inuced Liver Injury (DILI): 0.954 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.002
Skin Sensitization: 0.003 Carcinogencity: 0.003
Eye Corrosion: 0.003 Eye Irritation: 0.004
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
ENC005725 0.718 D02KFP 0.290
ENC005723 0.700 D0B8SY 0.278
ENC005021 0.299 D0RQ2W 0.216
ENC005126 0.266 D01OIL 0.202
ENC004454 0.252 D09MXS 0.198
ENC005667 0.245 D0P7EK 0.198
ENC002304 0.238 D02DJS 0.181
ENC003294 0.236 D06HZY 0.180
ENC005668 0.233 D0VM8K 0.175
ENC005666 0.233 D0T6VD 0.175
*Note: the compound similarity was calculated by RDKIT.