ITCMDBv1
IngredientID 51042

3-O-[beta-D-glucopyranosyl]-ilexolic acid-28-O-[beta-D-glucopyranosyl] ester

C43H68O12

Back to Browse

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
51042
Core Entity Id
94053
Source Entity Count
1
Preferred Name
3-O-[beta-D-glucopyranosyl]-ilexolic acid-28-O-[beta-D-glucopyranosyl] ester
Name En
Pubchem Id
163101498
Smiles Canonical
CC1=C2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6C[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@H]1C
Molecular Formula
C43H68O12
Molecular Weight
777.0000
Inchikey
WYKNFDLYYMQAAO-PNRXQIQLSA-N
Inchi
InChI=1S/C43H68O12/c1-21-10-15-43(38(52)55-37-36(51)35(50)33(48)26(20-45)54-37)17-16-41(6)24(30(43)22(21)2)8-9-28-40(5)13-12-29(39(3,4)27(40)11-14-42(28,41)7)53-25-18-23(19-44)31(46)34(49)32(25)47/h8,21,23,25-29,31-37,44-51H,9-20H2,1-7H3/t21-,23-,25-,26-,27-,28-,29+,31-,32+,33-,34-,35-,36-,37+,40-,41-,42-,43+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.0000
Num H Donors
8
Num H Acceptors
12
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
207.0000
Molecular Volume
553.0000
Alogp
3.0000

Names

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

Name
3-O-[beta-D-glucopyranosyl]-ilexolic acid-28-O-[beta-D-glucopyranosyl] ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-[beta-D-glucopyranosyl]-ilexolic acid-28-O-[beta-D-glucopyranosyl] ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
漏芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rhaponticum uniflorum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

漏芦Rhaponticum uniflorum2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN036620
Etcm Ingredient
3-O-[beta-D-glucopyranosyl]-ilexolic acid-28-O-[beta-D-glucopyranosyl] ester
Itcmdb Generated
ITX-INGREDIENT-AECE9EBE159DITX-INGREDIENT-BADEFFA94D23

Attributes

Merged source attributes and domain-specific metadata.

Alog P
3
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C(C(=C(C([H])([H])[H])[C@]([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[H])C7([H])[H]
37 Flag
37
C Count
43
N Count
0
O Count
12
P Count
0
S Count
0
Tcm Name
漏芦
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/漏芦/structure/3-O-[beta-D-glucopyranosyl]-ilexolic acid-28-O-[beta-D-glucopyranosyl] ester.mol2
Tcm Name En
Rhaponticum uniflorum
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
8
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
12
Molecular Weight
776.470
Molecular Volume
553
Molecular Weight
777
Molecular Formula
C43H68O12
Molecular Formula
C43H68O12
Num Rotatable Bonds
7
Molecular Polar Surface Area
207
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.184