Catiguanin B
PubChem CID: 24762916
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| Compound Synonyms | catiguanin B, CHEBI:65602, 1001609-88-6, methyl [(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-yl]acetate, methyl 2-[(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate, methyl ((2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-3,4-dihydro-2H,12H-pyrano(2,3-a)xanthen-12-yl)acetate, methyl 2-((2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano(2,3-a)xanthen-12-yl)acetate, CHEMBL437966, DTXSID401318020, Q27134068 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl 2-[(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XECJBJHITROSPL-WSONZKGWSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.263 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.838 |
| Compound Name | Catiguanin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.34000562857143 |
| Inchi | InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19+,24+/m0/s1 |
| Smiles | COC(=O)C[C@H]1C2=CC(=C(C=C2OC3=C1C4=C(C[C@H]([C@H](O4)C5=CC(=C(C=C5)O)O)O)C(=C3)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichilia Catigua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all