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
- 72965
- Core Entity Id
- 135614
- Source Entity Count
- 1
- Preferred Name
- Julibroside A2
- Name En
- Pubchem Id
- 21604180
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O
- Molecular Formula
- C47H74O17
- Molecular Weight
- 910.4900
- Inchikey
- PWWQCRWKPLOXBO-ORCREAPCSA-N
- Inchi
- InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H2,1-8H3/t20-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.0000
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 264.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Julibroside A2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Julibroside A2
Itcmdb Generated
ITX-INGREDIENT-B922EA840E1E
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
910.490
Molecular Formula
C47H74O17
Fda Maximum Daily Dose (Fdamdd)
0.949
Quantitative Estimate Of Drug Likeness（Qed）
0.097