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
- 12754
- Core Entity Id
- 17347
- Source Entity Count
- 1
- Preferred Name
- Bis[4-(beta-d-glucopyranosyloxy)benzyl](s)-2-butylmalate
- Name En
- Pubchem Id
- 11972302
- Smiles Canonical
- CCC(C)C(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C34H46O17
- Molecular Weight
- 726.7250
- Inchikey
- WFSMNDNEVWZAJA-JJHZMVJASA-N
- Inchi
- InChI=1S/C34H46O17/c1-3-17(2)34(45,33(44)47-16-19-6-10-21(11-7-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-4-8-20(9-5-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h4-11,17,22-23,25-32,35-36,38-43,45H,3,12-16H2,1-2H3/t17?,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34+/m1/s1
- Isomeric Smiles
- CCC(C)[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0021
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bis[4-(beta-d-glucopyranosyloxy)benzyl](s)-2-butylmalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bis[4-(beta-d-glucopyranosyloxy)benzyl](s)-2-butylmalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bis[4-(beta-d-glucopyranosyloxy)benzyl](s)-2-butylmalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bis[4-(β-d-glucopyranosyloxy)benzyl](s)-2-butylmalate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
bis[4-(β-d-glucopyranosyloxy)benzyl](s)-2-butylmalate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018558
Npass
NPC101971
Tcmid
245330668
Pub Chem
11972302
Tcmbank
TCMBANKIN000573
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H46O17/c1-3-17(2)34(45,33(44)47-16-19-6-10-21(11-7-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-4-8-20(9-5-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h4-11,17,22-23,25-32,35-36,38-43,45H,3,12-16H2,1-2H3/t17?,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34+/m1/s1
Mol Wt
726.7250000000006
Smiles
CCC(C)C(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
-2.002099999999996
In Ch Ikey
WFSMNDNEVWZAJA-JJHZMVJASA-N
Num Hdonors
9
Drug Likeness
0.09
Num Hacceptors
17
Isomeric Smiles
CCC(C)[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Canonical Smiles
CCC(C)C(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula
C34H46O17
Molecular Formula
C34H46O17
Num Rotatable Bonds
15