Totaral
PubChem CID: 15694358
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | totaral, CHEMBL478772, (1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | (1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMRLEXVAVRHWSE-DFQSSKMNSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.69 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.006 |
| Compound Name | Totaral |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.029658581818182 |
| Inchi | InChI=1S/C20H28O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,12-13,17,22H,5-6,9-11H2,1-4H3/t17-,19+,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCC[C@]3(C)C=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Hirsutus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pleiospermium Alatum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Yuennanensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Swertia Bimaculata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all