ITCMDBv1
IngredientID 47277

3-O-[beta-D-glucopyranosyl]-urs-12, 19 (29)-dien-oic acid-28-O-[beta-D-glucopyranosyl] ester

C42H66O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
47277
Core Entity Id
90288
Source Entity Count
1
Preferred Name
3-O-[beta-D-glucopyranosyl]-urs-12, 19 (29)-dien-oic acid-28-O-[beta-D-glucopyranosyl] ester
Name En
Pubchem Id
163043418
Smiles Canonical
C=C1[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[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
C42H66O13
Molecular Weight
779.0000
Inchikey
RAKQRGHDAALRAO-FUJAHSCUSA-N
Inchi
InChI=1S/C42H66O13/c1-20-10-15-42(37(51)55-36-34(50)32(48)30(46)24(19-44)53-36)17-16-40(6)22(28(42)21(20)2)8-9-26-39(5)13-12-27(38(3,4)25(39)11-14-41(26,40)7)54-35-33(49)31(47)29(45)23(18-43)52-35/h8,20,23-36,43-50H,2,9-19H2,1,3-7H3/t20-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+,36+,39-,40-,41-,42+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.0000
Num H Donors
8
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
216.0000
Molecular Volume
541.0000
Alogp
3.0000

Names

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

Name
3-O-[beta-D-glucopyranosyl]-urs-12, 19 (29)-dien-oic acid-28-O-[beta-D-glucopyranosyl] ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-[beta-D-glucopyranosyl]-urs-12, 19 (29)-dien-oic 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
TCMBANKIN024667
Etcm Ingredient
3-O-[beta-D-glucopyranosyl]-urs-12, 19 (29)-dien-oic acid-28-O-[beta-D-glucopyranosyl] ester
Itcmdb Generated
ITX-INGREDIENT-31949B43AECAITX-INGREDIENT-5E266AA968A4

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@@]([H])(C(=C([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])O7
37 Flag
37
C Count
42
N Count
0
O Count
13
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]-urs-12, 19 (29)-dien-oic 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
13
Molecular Weight
778.450
Molecular Volume
541
Molecular Weight
779
Molecular Formula
C42H66O13
Molecular Formula
C42H66O13
Num Rotatable Bonds
7
Molecular Polar Surface Area
216
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.110