Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 73304
- Core Entity Id
- 135953
- Source Entity Count
- 1
- Preferred Name
- lobatoside C
- Name En
- Pubchem Id
- 21636317
- Smiles Canonical
- CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)O
- Molecular Formula
- C58H90O25
- Molecular Weight
- 1186.5800
- Inchikey
- PXAJIPKKQKKYQF-BCTROYRQSA-N
- Inchi
- InChI=1S/C58H90O25/c1-25-43-40(69)42(71)48(76-25)81-44-36(65)29(62)22-74-49(44)83-51(72)58-15-13-52(2,3)17-27(58)26-9-10-33-54(5)18-28(61)46(55(6,24-60)32(54)11-12-57(33,8)56(26,7)14-16-58)82-50-45(39(68)37(66)30(21-59)78-50)80-47-41(70)38(67)31(23-75-47)77-34(63)19-53(4,73)20-35(64)79-43/h9,25,27-33,36-50,59-62,65-71,73H,10-24H2,1-8H3/t25-,27-,28-,29-,30+,31-,32+,33+,36-,37+,38-,39-,40-,41+,42+,43-,44+,45+,46-,47-,48-,49-,50-,53?,54-,55-,56+,57+,58-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.3000
- Num H Donors
- 12
- Num H Acceptors
- 25
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 386.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
lobatoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
lobatoside C
Itcmdb Generated
ITX-INGREDIENT-B6D40110992B
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
1186.580
Molecular Formula
C58H90O25
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.067