ITCMDBv1
IngredientID 2592

3-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl oleanolic acid 28-o-beta-d-glucopyranosyl ester

C48H78O18

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2592
Core Entity Id
6069
Source Entity Count
1
Preferred Name
3-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl oleanolic acid 28-o-beta-d-glucopyranosyl ester
Name En
Pubchem Id
163002355
Smiles Canonical
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
Molecular Formula
C48H78O18
Molecular Weight
942.5200
Inchikey
NGLIQDUUYDLHKM-ZGCRNXAISA-N
Inchi
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-38(59)34(55)31(52)25(20-50)63-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)65-40-37(58)35(56)32(53)26(64-40)21-61-39-36(57)33(54)30(51)24(19-49)62-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24-,25-,26-,27+,28-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,45+,46-,47-,48+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.9000
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
10
Drug Likeness
Polar Surface Area
295.0000
Molecular Volume
Alogp

Names

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

Name
3-O-Beta-D-Glucopyranosyl-(1-6)-Beta-D-Glucopyranosyl Oleanolic Acid 28-O-Beta-D-Glucopyranosyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-Beta-D-Glucopyranosyl-(1-6)-Beta-D-Glucopyranosyl Oleanolic Acid 28-O-Beta-D-Glucopyranosyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-beta-D-Glucopyranosyl-(1-6)-beta-D-glucopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-O-beta-D-Glucopyranosyl-(1-6)-beta-D-glucopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl oleanolic acid 28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl oleanolic acid 28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
匙羹藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI GENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AustraIian CowpIant
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

匙羹藤CHI GENG TENGAustraIian CowpIant

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009206HBIN009207
Tcmid
256858646
Sym Map
SMIT18932
Tcmbank
TCMBANKIN038334
Etcm Ingredient
3-O--beta-D-Glucopyranosyl-(1->6)--beta-D-glucopyranosyl oleanolic acid 28-O--beta-D-glucopyranosyl ester3-O-beta-D-Glucopyranosyl-(1-6)-beta-D-glucopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl ester
Itcmdb Generated
ITX-INGREDIENT-81CC54F6B4C1ITX-INGREDIENT-999ECEDD845C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=O)C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@] 7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])C([H])([H])O[H])O8)O7
Version
v1,v2
Suppress
0
Tcm Name
匙羹藤
Tcm Name2
CHI GENG TENG
Mol2 Path
/TCM_database/2003_3d_all/3434.mol2
Reference
766
Tcm Name En
AustraIian CowpIant
Molecular Weight
942.520
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Fda Maximum Daily Dose (Fdamdd)
0.0240.822
Quantitative Estimate Of Drug Likeness（Qed）
0.083