Mikanolide
PubChem CID: 442282
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| Compound Synonyms | Mikanolide, (2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione, (2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo(12.2.1.02,4.05,7.09,13)heptadec-1(17)-ene-11,16-dione, 7,10a-dimethyl-1a,1b,2a,6a,7,9a,10,10a-octahydro-4H-6,3-methenofuro(3,2-c)bisoxireno(f,h)oxacycloundecin-4,8(6H)-dione or 1,10:2,3-diepoxy-6,8-dihydroxygermacr-4-ene-11-vinyl-12,14-di-gamma-lactone, 7,10a-dimethyl-1a,1b,2a,6a,7,9a,10,10a-octahydro-4H-6,3-methenofuro[3,2-c]bisoxireno[f,h]oxacycloundecin-4,8(6H)-dione or 1,10:2,3-diepoxy-6,8-dihydroxygermacr-4-ene-11-vinyl-12,14-di-gamma-lactone, C09511, CHEBI:6936, JRZGAAFGODYEEA-ATNXOXLHSA-N, Q27107366, 1,10:2,3-diepoxy-6,8-dihydroxy-11-vinylgermacr-4-ene 12,14-di-gamma-lactone, 7,10a-dimethyl-1a,1b,2a,6a,7,9a,10,10a-octahydro-4H-6,3- methenofuro[3,2-c]bisoxireno[f,h]oxacycloundecin-4,8(6H)-dione or 1,10:2,3-diepoxy-6,8-dihydroxygermacr-4-ene-11-vinyl-12,14- di-gamma-lactone |
|---|---|
| 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)C2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H]C=C5[C@H]O[C@H]3[C@@H]O[C@]3C[C@H][C@H]%12C=C)C=O)O5))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2CC3OC3C3OC3C3CC(OC3O)C21 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-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 | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3OC3C3OC3C3=CC(OC3=O)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRZGAAFGODYEEA-ATNXOXLHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.621 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.534 |
| Synonyms | mikanolide |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCOC1=O, C[C@]1(C)O[C@H]1[C@@H]1O[C@@H]1C1=CCOC1=O |
| Compound Name | Mikanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.7971802000000001 |
| Inchi | InChI=1S/C15H14O6/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/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1 |
| Smiles | C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3 |
| Nring | 5.0 |
| 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 Crotalaria Barbata (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042138; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Psychotria Calocarpa (Plant) Rel Props:Source_db:npass_chem_all