Natural Product: ENC005143

NPs Basic Information

Download MOL File
Name
3-dimethylacetal-7β-hydroxygitoxigenin
Molecular Formula C25H38O8
IUPAC Name*
3-(7,12,14,16-tetrahydroxy-3,3-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
SMILES
COC1(OC)CCC2(C)C(CC(O)C3C2CC(O)C2(C)C(C4=CC(=O)OC4)C(O)CC32O)C1
InChI
InChI=1S/C25H38O8/c1-22-5-6-24(31-3,32-4)10-14(22)8-16(26)21-15(22)9-18(28)23(2)20(13-7-19(29)33-12-13)17(27)11-25(21,23)30/h7,14-18,20-21,26-28,30H,5-6,8-12H2,1-4H3/t14-,15+,16+,17+,18-,20+,21+,22+,23-,25+/m1/s1
InChIKey
MJCMCGSETCCXFJ-KGMOVPSNSA-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: Steroids and steroid deri
        • Subclass: Steroid lactones
          • Direct Parent: Cardenolides and derivati

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: 466.57 ALogp: 1.1
HBD: 4 HBA: 8
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 125.7 Aromatic Rings: 5
Heavy Atoms: 33 QED Weighted: 0.365

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.135 MDCK Permeability: 0.00018781
Pgp-inhibitor: 0 Pgp-substrate: 0.901
Human Intestinal Absorption (HIA): 0.826 20% Bioavailability (F20%): 0.88
30% Bioavailability (F30%): 0.446

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.772 Plasma Protein Binding (PPB): 43.04%
Volume Distribution (VD): 3.119 Fu: 50.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.757
CYP2C19-inhibitor: 0.004 CYP2C19-substrate: 0.667
CYP2C9-inhibitor: 0.028 CYP2C9-substrate: 0.251
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.256
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.235

ADMET: Excretion

Clearance (CL): 10.167 Half-life (T1/2): 0.177

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.336
Drug-inuced Liver Injury (DILI): 0.009 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.983 Maximum Recommended Daily Dose: 0.575
Skin Sensitization: 0.241 Carcinogencity: 0.075
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.192
*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
ENC005142 0.703 D04RYU 0.382
ENC005145 0.604 D0AR3J 0.374
ENC005147 0.604 D02OZE 0.350
ENC005140 0.545 D0M2QH 0.338
ENC005146 0.545 D0L4SD 0.335
ENC005144 0.487 D0M9QK 0.335
ENC005141 0.436 D0M3QP 0.324
ENC001476 0.350 D0V3GA 0.311
ENC001007 0.310 D0OR2L 0.310
ENC002216 0.307 D07TGN 0.300
*Note: the compound similarity was calculated by RDKIT.