Camellianin A
PubChem CID: 5487343
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| Compound Synonyms | Camellianin A, 109232-77-1, [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate, DTXSID60148851, camellianinA, 4H-1-Benzopyran-4-one, 5-((6-O-acetyl-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-7-hydroxy-2-(4-hydroxyphenyl)-, ((2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-((7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy)-3-(((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl acetic acid, ((2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl)oxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl acetate, [(2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetic acid, [(2R,3S,4R,5R,6S)-4,5-DIHYDROXY-6-{[7-HYDROXY-2-(4-HYDROXYPHENYL)-4-OXOCHROMEN-5-YL]OXY}-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]METHYL ACETATE, C29H32O15, DTXCID4071342, CHEBI:190868, HY-N2298, AKOS037515240, FS-7196, DA-62019, CS-0019625 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCC(CC3CCC(CC4CCCCC4)CC3)C12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=O)OC[C@H]O[C@@H]OcccO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCC(OC3CCC(OC4CCCCO4)CO3)C12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H32O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cccc(OC3CCC(OC4CCCCO4)CO3)c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHJULGLSOARXMO-YXRGHUGASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.182 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.541 |
| Synonyms | camellianin a |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Camellianin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 620.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.4520629090909125 |
| Inchi | InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC4=C3C(=O)C=C(O4)C5=CC=C(C=C5)O)O)COC(=O)C)O)O)O |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Nitida (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21141488 - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all