5,6,8,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID: 5206826
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,8,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPYRMWZAUHBOPE-UHFFFAOYSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.165 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.605 |
| Compound Name | 5,6,8,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3250226000000005 |
| Inchi | InChI=1S/C20H26O5/c1-9(2)10-13(21)11-12(16(24)14(10)22)20(5)8-6-7-19(3,4)18(20)17(25)15(11)23/h9,21-22,24-25H,6-8H2,1-5H3 |
| Smiles | CC(C)C1=C(C2=C(C(=C1O)O)C3(CCCC(C3=C(C2=O)O)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients