This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

4'-Demethyldeoxypodophyllotoxin beta-D-glucopyranoside

PubChem CID: 12311205

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms 4'-Demethyldeoxypodophyllotoxin beta-D-glucopyranoside, (5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, 78178-42-4, CHEMBL1778163
Topological Polar Surface Area 163.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 860.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Prediction Hob 0.0
Xlogp 1.2
Molecular Formula C27H30O12
Prediction Swissadme 0.0
Inchi Key QMXNRLBPHJPLKV-QNRBAVQLSA-N
Fcsp3 0.5185185185185185
Logs -3.441
Rotatable Bond Count 6.0
Logd 1.212
Compound Name 4'-Demethyldeoxypodophyllotoxin beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 546.174
Formal Charge 0.0
Monoisotopic Mass 546.174
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 546.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -3.7909473076923095
Inchi InChI=1S/C27H30O12/c1-33-17-5-12(6-18(34-2)25(17)39-27-24(31)23(30)22(29)19(8-28)38-27)20-14-7-16-15(36-10-37-16)4-11(14)3-13-9-35-26(32)21(13)20/h4-7,13,19-24,27-31H,3,8-10H2,1-2H3/t13-,19+,20+,21-,22+,23-,24+,27-/m0/s1
Smiles COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Incarvillea Emodi (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Paeonia Emodi (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Podophyllum Emodi (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Polygala Emodi (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Rheum Emodi (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Trigonella Emodi (Plant) Rel Props:Reference:
Back to Browse   Back to Home