Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40586
- Core Entity Id
- 83597
- Source Entity Count
- 1
- Preferred Name
- 1Β,2Α,3Α,19Α-Tetrahydroxyurs-12-En-28-Oicacid
- Name En
- Pubchem Id
- 14312995
- Smiles Canonical
- CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O
- Molecular Formula
- C30H48O6
- Molecular Weight
- 504.7800
- Inchikey
- VULLSLYDWNGNKZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)
- Isomeric Smiles
- Cas Id
- Ob Score
- 16.4399
- Mol Logp
- 4.0000
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 118.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1Β,2Α,3Α,19Α-Tetrahydroxyurs-12-En-28-Oicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1Α,2Α,3Β,19Α-Tetrahydroxyurs-12-En-28-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1α,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1β,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地榆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Burnet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1Α,2Α,3Β,19Α-Tetrahydroxyurs-12-En-28-Oic Acid1β,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid地榆DI YUGarden Burnet
Cross References
Trusted external identifiers retained for this final record.
Tcmid
21154
Sym Map
SMIT20430
Tcmbank
TCMBANKIN001577TCMBANKIN008651TCMBANKIN011950TCMBANKIN020828
Etcm Ingredient
1α,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid1β,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-04784102627CITX-INGREDIENT-16B703322664ITX-INGREDIENT-442DFC9166F2ITX-INGREDIENT-7E7F6896DDEF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)C2C1(C)O)C)C(=O)O
Version
v1,v2v2
Ob Score
16.43993116.4399313620.65094820.65094833
Suppress
0
Tcm Name
地榆
Tcm Name2
DI YU
Mol2 Path
/TCM_database/2007_3d_all/21170.mol2
Reference
5160
Tcm Name En
Garden Burnet
Molecule Weight
504.78
Molecular Weight
504.350
Molecular Weight
504.78
Molecule Formula
C30H48O6
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Fda Maximum Daily Dose (Fdamdd)
0.1990.888
Quantitative Estimate Of Drug Likeness（Qed）
0.343