ITCMDBv1
IngredientID 2754

Oleanolic acid-28-o-beta-d-glucopyranoside

C36H58O8

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Herb: 12Ingredient: 1Target: 6Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2754
Core Entity Id
6248
Source Entity Count
1
Preferred Name
Oleanolic acid-28-o-beta-d-glucopyranoside
Name En
Pubchem Id
10416408
Smiles Canonical
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)=O)(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C4 =C([H])C([H])([H])[C@]5([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C6([H])[H])[C@@]56C([H])([H])[H])[C@@]4([H])C1([H])[H]
Molecular Formula
C36H58O8
Molecular Weight
618.8520
Inchikey
KMKFOIBUKYMVRJ-SKEABOEQSA-N
Inchi
InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O
Cas Id
Ob Score
11.4815
Mol Logp
4.4921
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oleanolic Acid-28-O-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oleanolic acid 28-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oleanolic acid 28-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleanolic acid-28-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oleanolic acid-28-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4as,6ar,6as,6br,8ar,10s,12ar,14bs)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4as,6ar,6as,6br,8ar,10s,12ar,14bs)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
14162-53-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
14162-53-9
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Beta-D-glucopyranosyl oleanolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-D-glucopyranosyl oleanolate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67985
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67985
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510111
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510111
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanolic acid 28-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanolic acid 28-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanolic acid 28-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanolic acid 28-O-|A-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2999839
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2999839
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
cent-D-glucopyranosyl oleanolate
Role
alias
Source
HERB_v2
Preferred
No
Name
oleanolic acid beta-D-glucopyranosyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
oleanolic acid beta-D-glucopyranosyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
oleanolic acid-28-o-beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
oleanolicacid-28-o-β-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
| cent-D-glucopyranosyl oleanolate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] (4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-CarboxylateOleanolic acid 28-o-beta-d-glucopyranoside(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] ester(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester14162-53-9A-D-glucopyranosideBeta-D-glucopyranosyl oleanolateCHEBI:67985CHEMBL510111Oleanolic acid 28-O-Oleanolic acid 28-O-|A-D-glucopyranosideSCHEMBL2999839[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylatecent-D-glucopyranosyl oleanolateoleanolic acid beta-D-glucopyranosyl esteroleanolicacid-28-o-β-d-glucopyranoside| cent-D-glucopyranosyl oleanolate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006674HBIN037943HBIN037944
Npass
NPC167383NPC171495
Tcmid
160423175135987
Tcmsp
MOL001654MOL006531
Sym Map
SMIT04034SMIT08135SMIT19407
Pub Chem
1041640814189384
Tcmbank
TCMBANKIN017757TCMBANKIN020934TCMBANKIN056829
Etcm Ingredient
Oleanolic acid-28-O-beta-D-glucopyranoside[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Itcmdb Generated
ITX-INGREDIENT-1223E0EC7E70ITX-INGREDIENT-82B98796D750ITX-INGREDIENT-DAACACF2053B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21?,22-,23?,24?,25+,26-,27+,28-,29+,33+,34-,35-,36+/m1/s1
Mol Wt
618.8520000000003
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)=O)(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C4 =C([H])C([H])([H])[C@]5([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C6([H])[H])[C@@]56C([H])([H])[H])[C@@]4([H])C1([H])[H]CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Mol Log P
4.492100000000006
Version
v1,v2
In Ch Ikey
KMKFOIBUKYMVRJ-SKEABOEQSA-NKMKFOIBUKYMVRJ-YHFBEQRYSA-N
Ob Score
11.48153611.4815362211.4824.0275324.0275320034.028
Suppress
01
Tcm Name
空心莲子草
Tcm Name2
KONG XIN XIAN
Mol2 Path
/TCM_database/2003_3d_all/6472.mol2
Reference
470700
Num Hdonors
5
Tcm Name En
AIIigator AIternanthera
Drug Likeness
0.231
Num Hacceptors
8
Isomeric Smiles
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(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)O)O)O)C)C)(C)C)O
Molecule Weight
618.94
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Herb Alias Names
14162-53-9oleanolic acid beta-D-glucopyranosyl esterBeta-D-glucopyranosyl oleanolateCHEBI:67985Oleanolic acid 28-O-|A-D-glucopyranosideOleanolic acid 28-O-beta-D-glucopyranosideCHEMBL510111SCHEMBL2999839| cent-D-glucopyranosyl oleanolate
Molecular Weight
618.410
Molecular Weight
618.8 g/mol618.94
Molecular Formula
C36H58O8
Molecular Formula
C36H58O8
Molecular Formula
C36H58O8
Num Rotatable Bonds
3
Link Ingredient Id
4034.0
Fda Maximum Daily Dose (Fdamdd)
0.4870.973
Quantitative Estimate Of Drug Likeness（Qed）
0.231