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Formula: 12Herb: 3Ingredient: 1Links: 15
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C20H32O4
- Molecular Weight
- 336.4720
- PubChem CID
- 101625122
- InChIKey
- UUBNGVXGDKXQQJ-HNFSSWLOSA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C20H32O4
- Molecular Weight
- 336.4720
- PubChem CID
- 101625122
- InChIKey
- UUBNGVXGDKXQQJ-HNFSSWLOSA-N
- Inchi
- InChI=1S/C20H32O4/c1-18-6-2-7-20(12-22,17(23)24)16(18)5-8-19-9-13(3-4-15(18)19)14(10-19)11-21/h13-16,21-22H,2-12H2,1H3,(H,23,24)/t13-,14+,15+,16+,18+,19+,20+/m1/s1
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- CC12CCCC(CO)(C(=O)O)C1CCC13CC(CO)C(CCC12)C3
- Isomeric SMILES
- C[C@@]12CCC[C@@](CO)(C(=O)O)[C@H]1CC[C@]13C[C@@H](CO)[C@H](CC[C@H]12)C3
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- 3.0648
- Polar Surface Area
- 77.7600
- H-bond Donors
- 3
- H-bond Acceptors
- 3
- Rotatable Bonds
- 3
- Drug-likeness
- 0.7400
Cross References
Trusted external identifiers associated with this record.
Herb
HBIN043992
Npass
NPC304936
Tcmid
19860
Pub Chem
101625122
Tcmbank
TCMBANKIN017155
Etcm Ingredient
Siegesbeckic acid
Itcmdb Generated
ITX-INGREDIENT-88CF60898764