Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 70880
- Core Entity Id
- 133529
- Source Entity Count
- 1
- Preferred Name
- Cimicifugic acid L
- Name En
- Pubchem Id
- 46210732
- Smiles Canonical
- COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC=C(C=C2)O)(C(=O)O)O)OC
- Molecular Formula
- C21H22O8
- Molecular Weight
- 402.1300
- Inchikey
- SQGQTKZMNQBRTK-GWJBRELFSA-N
- Inchi
- InChI=1S/C22H22O10/c1-30-16-9-5-13(11-17(16)31-2)6-10-18(24)32-19(20(25)26)22(29,21(27)28)12-14-3-7-15(23)8-4-14/h3-11,19,23,29H,12H2,1-2H3,(H,25,26)(H,27,28)/b10-6+/t19-,22-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.1000
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 11
- Drug Likeness
- Polar Surface Area
- 160.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cimicifugic acid L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Cimicifugic acid L
Itcmdb Generated
ITX-INGREDIENT-03A4EBE72898
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
402.130
Molecular Formula
C21H22O8
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.430