3,4-Dihydrocatalposide
PubChem CID: 5705529
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| Compound Synonyms | 3,4-Dihydrocatalposide, CHEMBL2332365, ((1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)decan-5-yl) 4-hydroxybenzoate, [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] 4-hydroxybenzoate, BDBM50429456, AKOS004902128 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P07900 |
| Iupac Name | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C22H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDTCMYWFUPXQPA-RWORTQBESA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.203 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.127 |
| Compound Name | 3,4-Dihydrocatalposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5924030352941185 |
| Inchi | InChI=1S/C22H28O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-4,11-18,20-21,23-28H,5-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 |
| Smiles | C1CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all