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[(1R,2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

PubChem CID: 124210

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Compound Synonyms Genkwadaphnin, 55073-32-0, [(1R,2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate, 12-beta-(Benzoyloxy)daphnetoxin, BRN 1675425, Daphnetoxin, 12-(benzoyloxy)-, (12beta)-, Daphnetoxin, 12-(benzoyloxy)-, (12-beta)-, DTXSID10970422, DA-73696, 5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 144.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CC23CC4(C5CCCCC5)CC1C(C4)C2C1CC1CC1C(C)CCC13)C1CCCCC1
Np Classifier Class Daphnane diterpenoids
Deep Smiles OC[C@]O[C@H]3[C@H][C@H]O[C@@]O[C@]6[C@H][C@@][C@@H]%12O))O)C=O)C=C5)C)))))[C@@H][C@H][C@@]8O7)C=C)C)))OC=O)cccccc6)))))))))C))))cccccc6
Heavy Atom Count 44.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3C(OC(O)C3CCCCC3)CC21O4
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1320.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(1R,2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.7
Gsk 4 400 Rule False
Molecular Formula C34H34O10
Scaffold Graph Node Bond Level O=C(OC1CC23OC4(c5ccccc5)OC1C(O4)C2C1OC1CC1C(=O)C=CC13)c1ccccc1
Prediction Swissadme 0.0
Inchi Key QKMXESBAFIKRAD-LPHDITAFSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4705882352941176
Logs -3.892
Rotatable Bond Count 6.0
Logd 2.574
Synonyms genkwadaphnin
Esol Class Moderately soluble
Functional Groups C=C(C)C, CC1=CCCC1=O, CO, C[C@]1(C)O[C@H]1C, cC(=O)OC, c[C@@]1(OC)OCCO1
Compound Name [(1R,2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 602.215
Formal Charge 0.0
Monoisotopic Mass 602.215
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 602.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.108361381818184
Inchi InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+,33+,34+/m1/s1
Smiles C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8
Nring 8.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Daphne Arisanensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Daphne Aurantiaca (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Daphne Bholua (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Daphne Blagayana (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Daphne Feddei (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Daphne Giraldii (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Daphne Gnidium (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Daphne Lancifolia (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Daphne Mezereum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Daphne Mucronata (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Daphne Odora (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Daphne Oleoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11292319
  • 14. Outgoing r'ship FOUND_IN to/from Daphne Papyracea (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Daphne Retusa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Daphne Tangutica (Plant) Rel Props:Reference:
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