Demethylsalvicanol
PubChem CID: 11666872
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| Compound Synonyms | Demethylsalvicanol, (1S,11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,4,5-triol, (1S,11S)-12,12-dimethyl-6-propan-2-yltricyclo(9.4.0.03,8)pentadeca-3,5,7-triene-1,4,5-triol, CHEMBL4063294 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,11S)-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-1,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZANDTPHDIYTME-JXFKEZNVSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.069 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.288 |
| Compound Name | Demethylsalvicanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.883576878260869 |
| Inchi | InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,21-23H,5-9,11H2,1-4H3/t16-,20-/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients