Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 70380
- Core Entity Id
- 133029
- Source Entity Count
- 1
- Preferred Name
- bigelovin
- Name En
- Pubchem Id
- 3080597
- Smiles Canonical
- CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.1300
- Inchikey
- DCNRYQODUSSOKC-MMLVVLEOSA-N
- Inchi
- InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 69.7000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
bigelovin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
bigelovin
Itcmdb Generated
ITX-INGREDIENT-41FBB98D8923
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
304.130
Molecular Formula
C17H20O5
Fda Maximum Daily Dose (Fdamdd)
0.326
Quantitative Estimate Of Drug Likeness（Qed）
0.421