Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 67915
- Core Entity Id
- 130564
- Source Entity Count
- 1
- Preferred Name
- 3',6-Disinapoylsucrose
- Name En
- Pubchem Id
- 11968389
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
- Molecular Formula
- C34H42O19
- Molecular Weight
- 754.2300
- Inchikey
- FHIJMQWMMZEFBL-OPSYHMPNSA-N
- Inchi
- InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.5000
- Num H Donors
- 8
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 17
- Drug Likeness
- Polar Surface Area
- 279.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3',6-Disinapoylsucrose
Itcmdb Generated
ITX-INGREDIENT-35217DBEA2DD
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
754.230
Molecular Formula
C34H42O19
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.076