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
- 73452
- Core Entity Id
- 136101
- Source Entity Count
- 1
- Preferred Name
- maingayone
- Name En
- Pubchem Id
- 10439720
- Smiles Canonical
- C1=CC(=C(C(=C1)O)C(CCCCCCCCC2=CC(=C(C=C2)O)O)C3=C(C(=C(C=C3)O)C(=O)CCCCCCCCC4=CC(=C(C=C4)O)O)O)O
- Molecular Formula
- C42H52O9
- Molecular Weight
- 700.3600
- Inchikey
- WZPJUCRWKNGODO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C42H52O9/c43-32-23-20-28(26-38(32)49)14-9-5-1-3-7-11-16-30(40-34(45)18-13-19-35(40)46)31-22-25-37(48)41(42(31)51)36(47)17-12-8-4-2-6-10-15-29-21-24-33(44)39(50)27-29/h13,18-27,30,43-46,48-51H,1-12,14-17H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 11.7000
- Num H Donors
- 8
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 21
- Drug Likeness
- Polar Surface Area
- 179.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
maingayone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
maingayone
Itcmdb Generated
ITX-INGREDIENT-D3D6C237C74B
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
700.360
Molecular Formula
C42H52O9
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.024