Dregeoside B
PubChem CID: 164214
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| Compound Synonyms | Dregeoside B, 126005-93-4, [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate, 12,20-Di-O-isovaleryltomentogenin-3-O-alpha-oleandopyranosyl-(1-4)-alpha-oleandropyranoside, 3-((O-beta-D-Glucopyranosyl-(1-4)-O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)pregnane-8,12,14,17,20-pentol 12-(3-methylbutanoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-, Pregnane-8,12,14,17,20-pentol, 3-((O-beta-D-glucopyranosyl-(1-4)-O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12-(3-methylbutanoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-, (8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-(5-(5-(3-hydroxy-4-methoxy-6-methyl-5-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta(a)phenanthren-12-yl) 3-methylbutanoate, DTXSID10925371, 3-{[hexopyranosyl-(1->4)-6-deoxy-3-o-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-o-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-o-methylhexopyranosyl]oxy}-8,14,17,20-tetrahydroxypregnan-12-yl 3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 310.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C53H90O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEJNPQORURWPJT-UHFFFAOYSA-N |
| Fcsp3 | 0.981132075471698 |
| Logs | -2.735 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.593 |
| Compound Name | Dregeoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.59 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1079.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.806442200000003 |
| Inchi | InChI=1S/C53H90O22/c1-24(2)18-36(56)72-35-22-34-49(7)14-13-30(19-29(49)12-15-52(34,62)53(63)17-16-51(61,28(6)55)50(35,53)8)70-37-20-31(64-9)43(25(3)67-37)73-38-21-32(65-10)44(26(4)68-38)74-48-42(60)46(66-11)45(27(5)69-48)75-47-41(59)40(58)39(57)33(23-54)71-47/h24-35,37-48,54-55,57-63H,12-23H2,1-11H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)O)O)O)C)OC(=O)CC(C)C)O)C)OC)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients