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
- 53236
- Core Entity Id
- 96247
- Source Entity Count
- 1
- Preferred Name
- Quinovic acid
- Name En
- Pubchem Id
- 162908963
- Smiles Canonical
- C[C@@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.3300
- Inchikey
- OJUYFGQEMPENCE-GUUJOIBESA-N
- Inchi
- InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18-,20-,21-,22+,23-,27-,28-,29+,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.9000
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 94.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quinovic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quinovic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水团花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI TUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilular Adina
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
水团花SHUI TUAN HUAPilular Adina
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN050656
Etcm Ingredient
Quinovic acid
Itcmdb Generated
ITX-INGREDIENT-101A75A3DB3FITX-INGREDIENT-1AC15F556DEF
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1([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(O[H])
=O)[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@@]([H])(O[H])C1([H])[H]
Tcm Name
水团花
Tcm Name2
SHUI TUAN HUA
Mol2 Path
/TCM_database/2003_3d_all/7236.mol2
Reference
6
Tcm Name En
Pilular Adina
Molecular Weight
486.330
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Fda Maximum Daily Dose (Fdamdd)
0.267
Quantitative Estimate Of Drug Likeness（Qed）
0.407