Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14498
- Core Entity Id
- 19280
- Source Entity Count
- 1
- Preferred Name
- Cincholic acid
- Name En
- Pubchem Id
- 11409156
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C(=O)O)C(=O)O)C
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- NGAUATZUWHZXEK-NLCQKWKWSA-N
- Inchi
- InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,27-,28+,29-,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C(=O)O)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2983
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cincholic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cincholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cincholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cincholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cincholicacid
Role
alias
Source
TCMBank
Preferred
No
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.
cincholicacid水团花SHUI TUAN HUAPilular Adina
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020622
Npass
NPC134288
Tcmid
307803676
Pub Chem
11409156
Tcmbank
TCMBANKIN014497TCMBANKIN055425
Etcm Ingredient
Cincholic acid
Itcmdb Generated
ITX-INGREDIENT-530FA49E9ACCITX-INGREDIENT-398B082782CE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,27-,28+,29-,30+/m0/s1
Mol Wt
486.6930000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C(=O)O)C(=O)O)C
Mol Log P
6.298300000000006
In Ch Ikey
NGAUATZUWHZXEK-NLCQKWKWSA-N
Tcm Name
水团花
Tcm Name2
SHUI TUAN HUA
Mol2 Path
/TCM_database/2003_3d_all/1417.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Pilular Adina
Drug Likeness
0.398
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C(=O)O)C)(C)C)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C(=O)O)C(=O)O)C
Molecular Weight
486.330
Molecular Weight
486.7 g/mol
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.305
Quantitative Estimate Of Drug Likeness（Qed）
0.398