Deoxymikanolide
PubChem CID: 14081913
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| Compound Synonyms | Deoxymikanolide, (1R,2R,6S,8S,10S)-8-methyl-3-methylidene-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione, (1,10-epoxy-4,11(13)-germacradiene12,8-15,6-diolide), deoxy-mikanolide, (1R,2R,6S,8S,10S)-8-methyl-3-methylidene-5,9,15-trioxatetracyclo(11.2.1.02,6.08,10)hexadec-13(16)-ene-4,14-dione, AKOS040762624 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC1CCC1CC1CC1CC(C)C(C)C21 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H]C=C5CC[C@@H]O[C@]3C[C@H][C@H]%11C=C)C=O)O5))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2CC3OC3CCC3CC(OC3O)C21 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,6S,8S,10S)-8-methyl-3-methylidene-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3OC3CCC3=CC(OC3=O)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XASRCIGCTSZFAS-SQRMYFJTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.144 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.144 |
| Synonyms | deoxymikanolide |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC1=CCOC1=O, C[C@@H]1O[C@]1(C)C |
| Compound Name | Deoxymikanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| 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 | -2.3971856000000002 |
| Inchi | InChI=1S/C15H16O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,9-12H,1,3-4,6H2,2H3/t9-,10+,11+,12+,15+/m1/s1 |
| Smiles | C[C@]12C[C@H]3[C@H]([C@H]4C=C(CC[C@@H]1O2)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 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:Reference:ISBN:9788185042084; ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Psychotria Calocarpa (Plant) Rel Props:Source_db:npass_chem_all