Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 68070
- Core Entity Id
- 130719
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy-3-butylphthalide
- Name En
- Pubchem Id
- 5315568
- Smiles Canonical
- CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
- Molecular Formula
- C12H18O5
- Molecular Weight
- 242.1200
- Inchikey
- ZZFPYEQIYOWDGH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.2000
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 87.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy-3-butylphthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy-3-butylphthalide
Itcmdb Generated
ITX-INGREDIENT-A1C509B01F9E
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
242.120
Molecular Formula
C12H18O5
Fda Maximum Daily Dose (Fdamdd)
0.469
Quantitative Estimate Of Drug Likeness（Qed）
0.617