(7R,8aR,9S,10aR)-1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde
PubChem CID: 44558994
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| Compound Synonyms | CHEMBL454049, BDBM50241606, CCG-223808, NCGC00355488-02 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P05121 |
| Iupac Name | (7R,8aR,9S,10aR)-1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Target Id | NPT3953 |
| Xlogp | 5.6 |
| Molecular Formula | C23H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCAXPYWXIWWHHT-UVJWIIJLSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -1.63 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.459 |
| Compound Name | (7R,8aR,9S,10aR)-1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.221097028571429 |
| Inchi | InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3/t14-,15+,18-,23-/m1/s1 |
| Smiles | CC(C)C[C@H]1[C@H]2C[C@@H](C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Albens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all