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
- 73249
- Core Entity Id
- 135898
- Source Entity Count
- 1
- Preferred Name
- LigurobustosideN
- Name En
- Pubchem Id
- 10350139
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O
- Molecular Formula
- C35H46O18
- Molecular Weight
- 754.2700
- Inchikey
- SQXKPAMOLXJEEU-FVCUGLHDSA-N
- Inchi
- InChI=1S/C35H46O18/c1-15-24(41)25(42)27(44)34(48-15)52-30-16(2)49-35(28(45)26(30)43)53-32-29(46)33(47-12-11-17-3-7-19(37)8-4-17)50-22(14-36)31(32)51-23(40)10-6-18-5-9-20(38)21(39)13-18/h3-10,13,15-16,22,24-39,41-46H,11-12,14H2,1-2H3/b10-6+/t15-,16-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.2000
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 284.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
LigurobustosideN
Itcmdb Generated
ITX-INGREDIENT-2B0DE9882475
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
754.270
Molecular Formula
C35H46O18
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.065