Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 57300
- Core Entity Id
- 100311
- Source Entity Count
- 1
- Preferred Name
- 2alpha-Hydroxytrsolic acid
- Name En
- Pubchem Id
- 97041978
- Smiles Canonical
- C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.3600
- Inchikey
- HFGSQOYIOKBQOW-XGVRXJSRSA-N
- Inchi
- InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.4000
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 77.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha-Hydroxytrsolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha-Hydroxytrsolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三叶鼠尾草;红筷子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN YE SHU WEI CAO;HONG KUAI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Threeleaf Sage ;Great WiIIowherb (Firewood)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三叶鼠尾草;红筷子SAN YE SHU WEI CAO;HONG KUAI ZIThreeleaf Sage ;Great WiIIowherb (Firewood)
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN056166
Etcm Ingredient
2alpha-Hydroxytrsolic acid
Itcmdb Generated
ITX-INGREDIENT-253BE38CE2C5ITX-INGREDIENT-96D6087C3B3C
Attributes
Merged source attributes and domain-specific metadata.
Smiles
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H
])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Tcm Name
三叶鼠尾草;红筷子
Tcm Name2
SAN YE SHU WEI CAO;HONG KUAI ZI
Mol2 Path
/TCM_database/2003_3d_all/4205.mol2
Reference
6570
Tcm Name En
Threeleaf Sage ;Great WiIIowherb (Firewood)
Molecular Weight
472.360
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Fda Maximum Daily Dose (Fdamdd)
0.599
Quantitative Estimate Of Drug Likeness（Qed）
0.405