Sculponin H
PubChem CID: 46883200
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| Compound Synonyms | SCULPONIN H, CHEMBL1082073 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3R,5S,8S,11S,14R,15S,17R,20S)-3,15-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJWINKDBDHFDEN-KKVZTXORSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Sculponin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6273110000000006 |
| Inchi | InChI=1S/C20H24O7/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/h9-13,15-16,21,23H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,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(=O)C6=C)C(=O)O3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients