Celastolide
PubChem CID: 101936042
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Celastolide, celastoside, CHEBI:132344, (3aS,6R,6aR,8aS,8bR,10aS,13R,14aR,14bS,16aR,16bS)-6,8b,10a,13,14b,16a-hexamethyl-5-oxoicosahydro-2H,3aH-chryseno[2,1-c]furo[2,3-b]pyran-13-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,5S,8R,10R,11S,14R,15S,19S,22R,23R)-2,5,8,11,14,22-hexamethyl-21-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.019,23]pentacosane-8-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHUNAMWYXWYEMX-PLTLGRIDSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.943 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.775 |
| Compound Name | Celastolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.421996600000003 |
| Inchi | InChI=1S/C30H46O5/c1-18-22(31)35-24-30(18)9-7-19-27(4,20(30)8-16-34-24)13-15-29(6)21-17-26(3,23(32)33)11-10-25(21,2)12-14-28(19,29)5/h18-21,24H,7-17H2,1-6H3,(H,32,33)/t18-,19-,20-,21+,24-,25+,26+,27+,28+,29-,30-/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@H]2[C@@]13CC[C@H]4[C@]([C@@H]3CCO2)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients