3''-Demethylchartreusin
PubChem CID: 5748304
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| Compound Synonyms | 3''-Demethylchartreusin, 128229-64-1, DTXSID40155841, 10-((6-Deoxy-2-O-(6-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranosyl)oxy)-6-hydroxy-1-methylbenzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deoxy-2-O-(6-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl-, 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione, 3-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo(10.6.2.02,7.09,19.016,20)icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione, DTXCID4078332, 3-(4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo(10.6.2.02,7.09,19.016,20)icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione, 3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione, Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deox y-2-O-(6-deoxy-alpha-D-galact |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C31H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEHWMDOPGZMLDO-LGBQEXNSSA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -5.21 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.451 |
| Compound Name | 3''-Demethylchartreusin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.20250428888889 |
| Inchi | InChI=1S/C31H30O14/c1-9-7-8-14-17-15(9)28(38)44-26-16-12(22(34)19(18(17)26)29(39)42-14)5-4-6-13(16)43-31-27(24(36)21(33)11(3)41-31)45-30-25(37)23(35)20(32)10(2)40-30/h4-8,10-11,20-21,23-25,27,30-37H,1-3H3/t10-,11-,20+,21+,23+,24+,25-,27-,30-,31+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)C)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients