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
- 33233
- Core Entity Id
- 40132
- Source Entity Count
- 1
- Preferred Name
- Shikokianoicacid
- Name En
- Pubchem Id
- 102230586
- Smiles Canonical
- CC(CCC(=O)OC)C1CCC2(C1(CCC(=O)C3(CCC(C(C3CCC2=O)(C)C)OC(=O)C)C)C)C
- Molecular Formula
- C30H48O6
- Molecular Weight
- 504.7080
- Inchikey
- DNIZJTRGZBEXFW-NGJZZLRGSA-N
- Inchi
- InChI=1S/C30H48O6/c1-19(9-12-26(34)35-8)21-13-17-30(7)24(33)11-10-22-27(3,4)25(36-20(2)31)15-16-28(22,5)23(32)14-18-29(21,30)6/h19,21-22,25H,9-18H2,1-8H3/t19?,21-,22?,25+,28+,29-,30+/m1/s1
- Isomeric Smiles
- CC(CCC(=O)OC)[C@H]1CC[C@@]2([C@@]1(CCC(=O)[C@]3(CC[C@@H](C(C3CCC2=O)(C)C)OC(=O)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.0847
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shikokianoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shikokianoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shikokianoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
四国香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SI GUO XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shiko Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Shikokianoic acid四国香茶菜SI GUO XIANG CHA CAIShiko Rabdosia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043896
Tcmid
19801
Pub Chem
102230586
Tcmbank
TCMBANKIN011994
Itcmdb Generated
ITX-INGREDIENT-EDD78ED82E27
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O6/c1-19(9-12-26(34)35-8)21-13-17-30(7)24(33)11-10-22-27(3,4)25(36-20(2)31)15-16-28(22,5)23(32)14-18-29(21,30)6/h19,21-22,25H,9-18H2,1-8H3/t19?,21-,22?,25+,28+,29-,30+/m1/s1
Mol Wt
504.7080000000004
Mol Log P
6.084700000000007
In Ch Ikey
DNIZJTRGZBEXFW-NGJZZLRGSA-N
Tcm Name
四国香茶菜
Tcm Name2
SI GUO XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/19816.mol2
Reference
4067
Num Hdonors
0
Tcm Name En
Shiko Rabdosia*
Drug Likeness
0.421
Num Hacceptors
6
Isomeric Smiles
CC(CCC(=O)OC)[C@H]1CC[C@@]2([C@@]1(CCC(=O)[C@]3(CC[C@@H](C(C3CCC2=O)(C)C)OC(=O)C)C)C)C
Canonical Smiles
CC(CCC(=O)OC)C1CCC2(C1(CCC(=O)C3(CCC(C(C3CCC2=O)(C)C)OC(=O)C)C)C)C
Molecular Formula
C30H48O6
Num Rotatable Bonds
5