(13R)-13-hydroxy-4,5-dimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1,3,5,7,10,14-hexaen-9-one
PubChem CID: 162925365
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R)-13-hydroxy-4,5-dimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1,3,5,7,10,14-hexaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXUPLQRDHTZMSF-LJQANCHMSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.03 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.349 |
| Compound Name | (13R)-13-hydroxy-4,5-dimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1,3,5,7,10,14-hexaen-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1102421230769237 |
| Inchi | InChI=1S/C22H26O4/c1-12(2)14-10-15-16(21(26-6)20(14)25-5)9-13-7-8-19(24)22(3,4)17(13)11-18(15)23/h7-12,19,24H,1-6H3/t19-/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C=C3C=C[C@H](C(C3=CC(=O)C2=C1)(C)C)O)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients