Sculponin I
PubChem CID: 46883201
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| Compound Synonyms | SCULPONIN I, (1S,2S,3R,5S,7R,8S,11S,14R,15R,17S,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosan-9-one, (1S,2S,3R,5S,7R,8S,11S,14R,15R,17S,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one, CHEMBL1079901, 1182714-31-3 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,3R,5S,7R,8S,11S,14R,15R,17R,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFLODSREXVMKOC-PYDBRDJASA-N |
| Fcsp3 | 0.85 |
| Logs | -4.331 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.197 |
| Compound Name | Sculponin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0161102000000004 |
| Inchi | InChI=1S/C20H26O7/c1-8-9-5-10(21)12-19(6-9,14(8)22)17(24)26-11-3-4-18(2)13-15(27-16(18)23)25-7-20(11,12)13/h9-16,21-23H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,14-,15-,16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@H](OC4)O[C@H]2O)[C@@H]5[C@@H](C[C@@H]6C[C@]5([C@@H](C6=C)O)C(=O)O3)O |
| 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