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
- 17259
- Core Entity Id
- 22352
- Source Entity Count
- 1
- Preferred Name
- Diketouncaricacid
- Name En
- Pubchem Id
- 101316929
- Smiles Canonical
- CC1C(CCC2(C1(C3=CCC4C5(CCC(=O)C(C5C(=O)CC4(C3(CC2)C)C)(C)C)C)O)C)C(=O)O
- Molecular Formula
- C30H44O5
- Molecular Weight
- 484.6770
- Inchikey
- WXQZOALCTSTXEY-GUUJSFFOSA-N
- Inchi
- InChI=1S/C30H44O5/c1-17-18(24(33)34)10-12-26(4)14-15-28(6)21(30(17,26)35)9-8-20-27(5)13-11-22(32)25(2,3)23(27)19(31)16-29(20,28)7/h9,17-18,20,23,35H,8,10-16H2,1-7H3,(H,33,34)/t17-,18+,20+,23-,26+,27+,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](CC[C@]2([C@@]1(C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5C(=O)C[C@]4([C@@]3(CC2)C)C)(C)C)C)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.5916
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diketouncaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diketouncaricacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diketouncaricacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
diketouncaricacid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Diketouncaric acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024030
Tcmid
6190
Pub Chem
101316929
Tcmbank
TCMBANKIN023052
Etcm Ingredient
Diketouncaric acid
Itcmdb Generated
ITX-INGREDIENT-9C78306206A8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O5/c1-17-18(24(33)34)10-12-26(4)14-15-28(6)21(30(17,26)35)9-8-20-27(5)13-11-22(32)25(2,3)23(27)19(31)16-29(20,28)7/h9,17-18,20,23,35H,8,10-16H2,1-7H3,(H,33,34)/t17-,18+,20+,23-,26+,27+,28+,29+,30+/m0/s1
Mol Wt
484.6770000000004
Smiles
CC1C(CCC2(C1(C3=CCC4C5(CCC(=O)C(C5C(=O)CC4(C3(CC2)C)C)(C)C)C)O)C)C(=O)O
Mol Log P
5.591600000000007
In Ch Ikey
WXQZOALCTSTXEY-GUUJSFFOSA-N
Num Hdonors
2
Drug Likeness
0.473
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@@H](CC[C@]2([C@@]1(C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5C(=O)C[C@]4([C@@]3(CC2)C)C)(C)C)C)O)C)C(=O)O
Canonical Smiles
CC1C(CCC2(C1(C3=CCC4C5(CCC(=O)C(C5C(=O)CC4(C3(CC2)C)C)(C)C)C)O)C)C(=O)O
Molecular Weight
500.280
Molecular Weight
484.7 g/mol
Molecular Formula
C29H40O7
Molecular Formula
C30H44O5
Molecular Formula
C30H44O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.355
Quantitative Estimate Of Drug Likeness（Qed）
0.483