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(1R,3E,5S,9R,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione

PubChem CID: 6451060

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Compound Synonyms OVATODIOLIDE, UNII-641ILF0QGZ, 3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide, NSC 156130, 641ILF0QGZ, (3E,12E)-3,12-Dimethyl-8-methylene-6,18-dioxa-tricyclo(14.2.1.0.5,9)nonadeca-3,12,16(19)-triene-7,17-dione, 3484-37-5, (3E,12E)-3,12-Dimethyl-8-methylene-6,18-dioxa-tricyclo[14.2.1.0.5,9]nonadeca-3,12,16(19)-triene-7,17-dione, CHEMBL470287, SCHEMBL14704328, SCHEMBL16470767
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCC3CC(C)C(C)C3CCCCCCC1C2
Np Classifier Class Cembrane diterpenoids
Deep Smiles C/C=CCCC=C[C@H]OC5=O)))C/C=C/[C@H][C@H]CC%14))C=C)C=O)O5))))))/C
Heavy Atom Count 24.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1C(O)OC2CCCC3CC(CCCCCCC21)C(O)O3
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 665.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id n.a.
Iupac Name (1R,3E,5S,9R,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.4
Gsk 4 400 Rule True
Molecular Formula C20H24O4
Scaffold Graph Node Bond Level C=C1C(=O)OC2C=CCC3C=C(CCC=CCCC12)C(=O)O3
Prediction Swissadme 0.0
Inchi Key KTYZKXFERQUCPX-XGKXUXTPSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -4.711
Rotatable Bond Count 0.0
Logd 3.675
Synonyms ovatodiolide
Esol Class Soluble
Functional Groups C/C(C)=C/C, C/C=C(/C)C, C=C1CCOC1=O, CC1=CCOC1=O
Compound Name (1R,3E,5S,9R,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene-7,17-dione
Prediction Hob Swissadme 0.0
Exact Mass 328.167
Formal Charge 0.0
Monoisotopic Mass 328.167
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 328.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -3.3818296000000005
Inchi InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m1/s1
Smiles C/C/1=C\CCC2=C[C@@H](C/C(=C/[C@H]3[C@H](CC1)C(=C)C(=O)O3)/C)OC2=O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anisomeles Malabarica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 3. Outgoing r'ship FOUND_IN to/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artocarpus Communis (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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