14-deoxycoleon U
PubChem CID: 10735190
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| Compound Synonyms | 14-deoxycoleon U, 88664-09-9, 6-Hydroxysalvinolone, (4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one, CHEMBL488040, CHEMBL3806074, SCHEMBL17403056, DTXSID801316595, GLXC-18816, HY-N1493, AKOS032962522, FS-9451, CS-0017038, (4bS)-4,9,10-trihydroxy-2-isopropyl-4b,8,8-trimethyl-6,7-dihydro-5H-phenanthren-3-one, 5,6,10-trihydroxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,4a- tetrahydrophenanthren-9(1H)-one, 5,6,10-trihydroxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,4a-tetrahydrophenanthren- 9(1H)-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDFALZMZLBCVCD-HXUWFJFHSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.276 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.058 |
| Compound Name | 14-deoxycoleon U |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1072288 |
| Inchi | InChI=1S/C20H26O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,21,23-24H,6-8H2,1-5H3/t20-/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxodium Distichum (Plant) Rel Props:Source_db:npass_chem_all