(1R,9S,11S,15R,16S)-9-methyl-14-methylidene-2,6,12-trioxatetracyclo[7.6.1.04,16.011,15]hexadeca-4,7-diene-3,13-dione
PubChem CID: 86294837
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC4C(C)CC(C2C1C)C34 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@@H]C5=COC=C[C@]7C)C[C@H][C@H]%11C=C)C=O)O5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2CC3CCOCC4C(O)OC(C21)C34 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,9S,11S,15R,16S)-9-methyl-14-methylidene-2,6,12-trioxatetracyclo[7.6.1.04,16.011,15]hexadeca-4,7-diene-3,13-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3C=COC=C4C(=O)OC(C43)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDKCUUKYUOOMPS-NKSTYXRASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.487 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.32 |
| Synonyms | miscandenin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, O=C1OC[C@H]2CC=COC=C12 |
| Compound Name | (1R,9S,11S,15R,16S)-9-methyl-14-methylidene-2,6,12-trioxatetracyclo[7.6.1.04,16.011,15]hexadeca-4,7-diene-3,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5169864 |
| Inchi | InChI=1S/C15H14O5/c1-7-10-9(19-13(7)16)5-15(2)3-4-18-6-8-11(15)12(10)20-14(8)17/h3-4,6,9-12H,1,5H2,2H3/t9-,10+,11-,12-,15+/m0/s1 |
| Smiles | C[C@@]12C[C@H]3[C@H]([C@H]4[C@@H]1C(=COC=C2)C(=O)O4)C(=C)C(=O)O3 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crinum Macowanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Barbata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Psychotria Calocarpa (Plant) Rel Props:Source_db:npass_chem_all