ITCMDBv1
IngredientID 1482

2alpha,23-dihydroxy-3beta-sulfoxyolean-12-en-28-oicacid o-beta-d-glucopyranosyl-(1→6)-beta-d-glu-copyranosyl ester sodium salt

C42H68O18S

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1482
Core Entity Id
4837
Source Entity Count
1
Preferred Name
2alpha,23-dihydroxy-3beta-sulfoxyolean-12-en-28-oicacid o-beta-d-glucopyranosyl-(1→6)-beta-d-glu-copyranosyl ester sodium salt
Name En
Pubchem Id
10975047
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OS(=O)(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
Molecular Formula
C42H68O18S
Molecular Weight
893.0550
Inchikey
SUWSAANRKGMENY-ZBSIPJEMSA-N
Inchi
InChI=1S/C42H68O18S/c1-37(2)11-13-42(36(52)59-35-32(51)30(49)28(47)24(58-35)18-56-34-31(50)29(48)27(46)23(17-43)57-34)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(45)33(60-61(53,54)55)39(4,19-44)25(38)9-10-41(26,40)6/h7,21-35,43-51H,8-19H2,1-6H3,(H,53,54,55)/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35-,38-,39-,40+,41+,42-/m0/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)OS(=O)(=O)O)O)C
Cas Id
Ob Score
Mol Logp
0.0866
Num H Donors
10
Num H Acceptors
17
Num Rotatable Bonds
9
Drug Likeness
0.0830
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-alpha,23-Dihydroxy-3-beta-sulfoxyolean-12-en-28-oic acid O--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranosyl ester sodium salt
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,23-dihydroxy-3beta-sulfoxyolean-12-en-28-oicacid o-beta-d-glucopyranosyl-(1→6)-beta-d-glu-copyranosyl ester sodium salt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2alpha,23-dihydroxy-3beta-sulfoxyolean-12-en-28-oicacid o-beta-d-glucopyranosyl-(1→6)-beta-d-glu-copyranosyl ester sodium salt
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

2-alpha,23-Dihydroxy-3-beta-sulfoxyolean-12-en-28-oic acid O--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranosyl ester sodium salt

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005157
Tcmid
6137
Pub Chem
10975047
Etcm Ingredient
2-alpha,23-Dihydroxy-3-beta-sulfoxyolean-12-en-28-oic acid O--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranosyl ester sodium salt
Itcmdb Generated
ITX-INGREDIENT-10BE4DCBD85A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H68O18S/c1-37(2)11-13-42(36(52)59-35-32(51)30(49)28(47)24(58-35)18-56-34-31(50)29(48)27(46)23(17-43)57-34)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(45)33(60-61(53,54)55)39(4,19-44)25(38)9-10-41(26,40)6/h7,21-35,43-51H,8-19H2,1-6H3,(H,53,54,55)/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35-,38-,39-,40+,41+,42-/m0/s1
Mol Wt
893.0550000000005
Mol Log P
0.08660000000000428
In Ch Ikey
SUWSAANRKGMENY-ZBSIPJEMSA-N
Num Hdonors
10
Drug Likeness
0.083
Num Hacceptors
17
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)OS(=O)(=O)O)O)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OS(=O)(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
Molecular Weight
891.410
Molecular Formula
C42H67O18S-
Molecular Formula
C42H68O18S
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.730
Quantitative Estimate Of Drug Likeness（Qed）
0.083