(2S,4aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 5316431
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAYJIXJFUFMWFD-YVIXPCJUSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -1.24 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.171 |
| Compound Name | (2S,4aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2720970000000005 |
| Inchi | InChI=1S/C21H26O4/c1-10(2)15-18(23)16-14(22)9-13-12(4)11(3)7-8-21(13,5)17(16)19(24)20(15)25-6/h11,13,23-24H,1,4,7-9H2,2-3,5-6H3/t11-,13?,21-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients