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(1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one

PubChem CID: 101600137

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 137.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CC3C(C)CCCC3C3CCC4CCC23C4C1
Np Classifier Class Quassinoids
Deep Smiles O=CO[C@@H]C[C@H]C=C)C=C[C@H][C@@]6[C@@H][C@]%10[C@][C@H]%14O))O)[C@]C)OC5))[C@H][C@@H]6O))O))))))C))O
Heavy Atom Count 28.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCCC2C1CC1OC(O)CC3C4CCC2C13CO4
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 810.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.7
Gsk 4 400 Rule True
Molecular Formula C20H26O8
Scaffold Graph Node Bond Level C=C1C=CCC2C1CC1OC(=O)CC3C4CCC2C13CO4
Prediction Swissadme 0.0
Inchi Key XOCAUHIMAORHTN-AIGRQIEHSA-N
Silicos It Class Soluble
Fcsp3 0.75
Logs -3.059
Rotatable Bond Count 0.0
Logd -0.325
Synonyms bruceene
Esol Class Very soluble
Functional Groups C=C(C)C=CC, CO, COC, COC(C)=O
Compound Name (1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one
Prediction Hob Swissadme 0.0
Exact Mass 394.163
Formal Charge 0.0
Monoisotopic Mass 394.163
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 394.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.2396040000000004
Inchi InChI=1S/C20H26O8/c1-8-4-5-10(21)17(2)9(8)6-11-19-7-27-18(3,14(23)12(22)13(17)19)20(19,26)15(24)16(25)28-11/h4-5,9-15,21-24,26H,1,6-7H2,2-3H3/t9-,10+,11+,12+,13+,14-,15-,17+,18+,19+,20+/m0/s1
Smiles C[C@]12[C@@H](C[C@@H]3[C@]45[C@@H]1[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C(=C)C=C[C@H]2O
Nring 5.0
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: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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