Isograndifoliol
PubChem CID: 71816417
Connections displayed (default: 10).
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| Compound Synonyms | Isograndifoliol, 1445475-53-5, HY-N10781, DA-54423, CS-0636028, (4aS,11bR)-9-hydroxy-11b-(hydroxymethyl)-4,4,8-trimethyl-1,2,3,4a,5,6-hexahydrocyclohepta[a]naphthalen-10-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,11bR)-9-hydroxy-11b-(hydroxymethyl)-4,4,8-trimethyl-1,2,3,4a,5,6-hexahydrocyclohepta[a]naphthalen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZLHHGFIKUAWST-LPHOPBHVSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.088 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.781 |
| Compound Name | Isograndifoliol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8214213454545451 |
| Inchi | InChI=1S/C19H26O3/c1-12-9-13-5-6-16-18(2,3)7-4-8-19(16,11-20)14(13)10-15(21)17(12)22/h9-10,16,20H,4-8,11H2,1-3H3,(H,21,22)/t16-,19-/m0/s1 |
| Smiles | CC1=C(C(=O)C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O |
| Nring | 4.0 |
| 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 Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients