Relationship Network
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Herb: 1Ingredient: 1Links: 1
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At a Glance
Curated fields selected for quick interpretation of this Ingredient record.
- Molecular Formula
- C38H66O4
- Molecular Weight
- 586.9420
- PubChem CID
- 11376748
- InChIKey
- QGGNKCVMGSWVQA-NHQGMKOOSA-N
Chemical Identity
Canonical identifiers and formula-level properties.
- Molecular Formula
- C38H66O4
- Molecular Weight
- 586.9420
- PubChem CID
- 11376748
- InChIKey
- QGGNKCVMGSWVQA-NHQGMKOOSA-N
- Inchi
- InChI=1S/C38H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(41)32-30-35-29-31-36(39)37(40)34-35/h29-32,34,39-40H,2-28,33H2,1H3/b32-30+
Structure Strings
Validated structure encodings used for molecule rendering and search.
- Canonical SMILES
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1
- Isomeric SMILES
- CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
Computed Molecular Properties
RDKit-derived or curated molecular descriptors suitable for comparison.
- MolLogP
- 12.2068
- Polar Surface Area
- 66.7600
- H-bond Donors
- 2
- H-bond Acceptors
- 4
- Rotatable Bonds
- 30
- Drug-likeness
- 0.0410
Cross References
Trusted external identifiers associated with this record.
Herb
HBIN037229
Tcmid
15661
Pub Chem
11376748
Tcmbank
TCMBANKIN042473