Tamarixone
PubChem CID: 195317
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| Compound Synonyms | Tamarixone, 119708-40-6, D-Friedours-14-en-3-one, 28-hydroxy-, DTXSID20923085, (6aS,6bR,8aR,11S,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one, 8a-(Hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylideneicosahydropicen-3(2H)-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (6aS,6bR,8aR,11S,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKTKWKQBCTYFMA-LOMYOCKRSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.836 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.016 |
| Compound Name | Tamarixone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.080214400000002 |
| Inchi | InChI=1S/C30H48O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-24,26,31H,1,8-17H2,2-7H3/t19-,20+,21?,22-,23?,24+,26-,28+,29+,30+/m1/s1 |
| Smiles | C[C@H]1[C@@H](C(=C)C[C@]2([C@H]1C3CC[C@H]4[C@]([C@@H]3CC2)(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients