Dihydromikanolide
PubChem CID: 442200
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| Compound Synonyms | Dihydromikanolide, 23758-04-5, CHEBI:4574, (2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione, DTXSID80331768, C09397, CHEMBL554278, (2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo(12.2.1.02,4.05,7.09,13)heptadec-1(17)-ene-11,16-dione, DTXCID80282862, UOQXZMNXWXQCJU-XMOWUHPBSA-N, Q27106412 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC3C3CC3C3CC(CC3C)C2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@@H][C@H]5C))[C@@H]OC=O)C=C5)[C@@H][C@H][C@H][C@@]C%11)C)O3)))O3 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CC2C(CC3OC3C3OC3C3CC2OC3O)O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,4R,5S,7S,9S,12R,13R,14R)-7,12-dimethyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O6 |
| Scaffold Graph Node Bond Level | O=C1CC2C3C=C(C(=O)O3)C3OC3C3OC3CC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOQXZMNXWXQCJU-XMOWUHPBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.177 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.471 |
| Synonyms | dihydromikanolide |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, C[C@]1(C)O[C@H]1[C@@H]1O[C@@H]1C1=CCOC1=O |
| Compound Name | Dihydromikanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8789793999999997 |
| Inchi | InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O |
| Nring | 7.0 |
| 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 Mikania Cordata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042138; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all