Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41362
- Core Entity Id
- 84373
- Source Entity Count
- 1
- Preferred Name
- Tokorgenin
- Name En
- Pubchem Id
- 162932220
- Smiles Canonical
- C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Molecular Formula
- C27H44O5
- Molecular Weight
- 448.3200
- Inchikey
- SRTGQBIWSBCVSM-MTBDXECOSA-N
- Inchi
- InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19-,20+,21+,22+,23-,24-,25+,26+,27-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.5000
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 79.2000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tokorgenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tokorgenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山萆薢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN BI XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mountain Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山萆薢SHAN BI XIEMountain Yam
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN004299
Etcm Ingredient
Tokorgenin
Itcmdb Generated
ITX-INGREDIENT-47D5144C5668ITX-INGREDIENT-89E0B0AF5B2F
Attributes
Merged source attributes and domain-specific metadata.
Smiles
[C@@]1([H])(O[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([H])C(
[H])([H])O2)O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@]1([H])O[H]
Tcm Name
山萆薢
Tcm Name2
SHAN BI XIE
Mol2 Path
/TCM_database/2003_3d_all/8448.mol2
Reference
6660
Tcm Name En
Mountain Yam
Molecular Weight
448.320
Molecular Formula
C27H44O5
Molecular Formula
C27H44O5
Fda Maximum Daily Dose (Fdamdd)
0.157
Quantitative Estimate Of Drug Likeness（Qed）
0.526