IngredientID 1481
2alpha,23-dihydroxy-3beta-sulfoxyolean-12-en-28-oicacid o-alpha-l-rhamnopyranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosylester sodium salt
C48H78O22S
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1481
- Core Entity Id
- 4836
- Source Entity Count
- 1
- Preferred Name
- 2alpha,23-dihydroxy-3beta-sulfoxyolean-12-en-28-oicacid o-alpha-l-rhamnopyranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosylester sodium salt
- Name En
- Pubchem Id
- 11073158
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OS(=O)(=O)O)O)C)C)(C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C48H78O22S
- Molecular Weight
- 1039.1970
- Inchikey
- GFFVWYRBAXSSEV-FTOKAHLBSA-N
- Inchi
- InChI=1S/C48H78O22S/c1-21-29(52)31(54)34(57)40(65-21)68-37-25(18-49)66-39(36(59)33(37)56)64-19-26-30(53)32(55)35(58)41(67-26)69-42(60)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(70-71(61,62)63)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-59H,9-20H2,1-7H3,(H,61,62,63)/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
- Isomeric 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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)OS(=O)(=O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0616
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,23-dihydroxy-3beta-sulfoxyolean-12-en-28-oicacid o-alpha-l-rhamnopyranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosylester sodium salt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,23-dihydroxy-3beta-sulfoxyolean-12-en-28-oicacid o-alpha-l-rhamnopyranosyl-(1→4)-o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosylester sodium salt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005156
Tcmid
6138
Pub Chem
11073158
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O22S/c1-21-29(52)31(54)34(57)40(65-21)68-37-25(18-49)66-39(36(59)33(37)56)64-19-26-30(53)32(55)35(58)41(67-26)69-42(60)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(70-71(61,62)63)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-59H,9-20H2,1-7H3,(H,61,62,63)/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
Mol Wt
1039.197
Mol Log P
-1.061599999999987
In Ch Ikey
GFFVWYRBAXSSEV-FTOKAHLBSA-N
Num Hdonors
12
Drug Likeness
0.067
Num Hacceptors
21
Isomeric 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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)OS(=O)(=O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OS(=O)(=O)O)O)C)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula
C48H78O22S
Num Rotatable Bonds
11