(1S,2S,5S,8R,10S,11R,15S,18S)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 102004437
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| Compound Synonyms | Oridonin, 28957-04-2, AKOS037514764 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S,8R,10S,11R,15S,18S)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDHTXBWLVGWJFT-SYUZVRHUSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.604 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.183 |
| Compound Name | (1S,2S,5S,8R,10S,11R,15S,18S)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1499156000000004 |
| Inchi | InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15-,16-,18+,19-,20?/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H](C([C@]45[C@H]2CC[C@H]([C@@H]4O)C(=C)C5=O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients