Excisanin H
PubChem CID: 10066342
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| Compound Synonyms | EXCISANIN H, (1S,2R,4R,8S,9R,12R,13S,16S)-2,8,12-Trihydroxy-5,5-dimethyl-18-methylidene-11-oxapentacyclo[11.3.2.01,12.04,9.09,16]octadecan-17-one, (1S,2R,4R,8S,9R,12R,13S,16S)-2,8,12-trihydroxy-5,5-dimethyl-18-methylidene-11-oxapentacyclo(11.3.2.01,12.04,9.09,16)octadecan-17-one, CHEMBL518602, 675606-07-2 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4R,8S,9R,12R,13S,16S)-2,8,12-trihydroxy-5,5-dimethyl-18-methylidene-11-oxapentacyclo[11.3.2.01,12.04,9.09,16]octadecan-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYPLBJHUGYAYIW-FMMWVRBBSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.674 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.013 |
| Compound Name | Excisanin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6618218000000007 |
| Inchi | InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(11,24)19(12,16(10)23)15(22)8-13(18)17(2,3)7-6-14(18)21/h11-15,21-22,24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,18-,19-,20+/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@]4(OC3)O)C(=C)C5=O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients