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Yadanzioside-M

PubChem CID: 21115200

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Compound Synonyms Yadanzioside-M, methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate, methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-11-ene-17-carboxylate, CHEMBL2368274, HY-133097, CS-0110678, F92740
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1C(C)CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C41)C1CCCCC1
Np Classifier Class Quassinoids
Deep Smiles OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)cccccc6))))))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 50.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CC3OC(O)C(OC(O)C4CCCCC4)C4C5CCC(C2CC1OC1CCCCO1)C34CO5
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 1440.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.4
Gsk 4 400 Rule False
Molecular Formula C34H40O16
Scaffold Graph Node Bond Level O=C1CC2CC3OC(=O)C(OC(=O)c4ccccc4)C4C5CCC(C2C=C1OC1CCCCO1)C34CO5
Prediction Swissadme 0.0
Inchi Key QHFGKHHBXLUOJV-ROCAPRSOSA-N
Silicos It Class Soluble
Fcsp3 0.6470588235294118
Logs -3.4
Rotatable Bond Count 8.0
Logd 0.23
Synonyms yadanzioside m
Esol Class Soluble
Functional Groups CC=C(O[C@@H](C)OC)C(C)=O, CO, COC, COC(C)=O, cC(=O)OC
Compound Name Yadanzioside-M
Prediction Hob Swissadme 0.0
Exact Mass 704.232
Formal Charge 0.0
Monoisotopic Mass 704.232
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 704.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.990303600000002
Inchi InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,20+,21-,22+,23+,24+,25+,26+,27-,30+,32-,33+,34-/m0/s1
Smiles C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C(=O)OC
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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