Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 71867
- Core Entity Id
- 134516
- Source Entity Count
- 1
- Preferred Name
- Ergocalciferol
- Name En
- Pubchem Id
- 5280793
- Smiles Canonical
- CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
- Molecular Formula
- C28H44O
- Molecular Weight
- 396.3400
- Inchikey
- MECHNRXZTMCUDQ-RKHKHRCZSA-N
- Inchi
- InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.4000
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 20.2000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ergocalciferol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Ergocalciferol
Itcmdb Generated
ITX-INGREDIENT-10902BD8E319
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
396.340
Molecular Formula
C28H44O
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.473