Sculponin K
PubChem CID: 46883350
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| Compound Synonyms | SCULPONIN K, (1R,2S,3S,5S,7R,8S,9S,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecane-3,7,9,10-tetrol, (1R,2S,3S,5S,7R,8S,9S,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol, CHEMBL1081331, 1182713-65-0 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,3S,5S,8S,9R,10S,11R,12R)-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RIUMTXABLIPQRZ-BTOBVQBBSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.289 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.854 |
| Compound Name | Sculponin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6428147999999998 |
| Inchi | InChI=1S/C20H30O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3/t11-,12+,13+,14-,15?,16+,17+,18-,19+,20+/m1/s1 |
| Smiles | C[C@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5O)O)(OC3)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients