Triptexanthoside C
PubChem CID: 10552156
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| Compound Synonyms | triptexanthoside C, 1,8-dihydroxy-5,6-dimethoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyxanthen-9-one, 1,8-dihydroxy-5,6-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one, CHEMBL466536 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P22303, P21397, P27338 |
| Iupac Name | 1,8-dihydroxy-5,6-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQLIUXPJHVQKKI-UVPJDIOGSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.773 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.268 |
| Compound Name | Triptexanthoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4274883939393948 |
| Inchi | InChI=1S/C21H22O12/c1-29-10-5-7(23)12-16(26)13-8(31-20(12)19(10)30-2)3-4-9(14(13)24)32-21-18(28)17(27)15(25)11(6-22)33-21/h3-5,11,15,17-18,21-25,27-28H,6H2,1-2H3/t11-,15-,17+,18-,21-/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all