Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 60667
- Core Entity Id
- 107685
- Source Entity Count
- 1
- Preferred Name
- Hederagenol
- Name En
- Pubchem Id
- 73299
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7800
- Inchikey
- PGOYMURMZNDHNS-MYPRUECHSA-N
- Inchi
- InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 22.4249
- Mol Logp
- 6.8000
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 77.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hederagenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmsp
MOL000551
Sym Map
SMIT03121
Itcmdb Generated
ITX-INGREDIENT-45901B820CAD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
22.4248734
Suppress
0
Molecule Weight
472.78