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
- 6261
- Core Entity Id
- 10141
- Source Entity Count
- 1
- Preferred Name
- 4'-o-beta-d-glucopyranosylsyringopicroside
- Name En
- Pubchem Id
- 11104268
- Smiles Canonical
- CC1C2C(CC1=O)C(=COC2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O
- Molecular Formula
- C30H40O16
- Molecular Weight
- 656.6340
- Inchikey
- JIOASKMBTJVXDE-YVLJFRBOSA-N
- Inchi
- InChI=1S/C30H40O16/c1-12-17(34)8-15-16(27(40)41-7-6-13-2-4-14(33)5-3-13)11-42-28(20(12)15)46-30-25(39)23(37)26(19(10-32)44-30)45-29-24(38)22(36)21(35)18(9-31)43-29/h2-5,11-12,15,18-26,28-33,35-39H,6-10H2,1H3/t12-,15+,18+,19+,20+,21+,22-,23+,24+,25+,26+,28-,29-,30-/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7999
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-o-beta-d-glucopyranosylsyringopicroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-o-beta-d-glucopyranosylsyringopicroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010751
Tcmid
8737
Pub Chem
11104268
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H40O16/c1-12-17(34)8-15-16(27(40)41-7-6-13-2-4-14(33)5-3-13)11-42-28(20(12)15)46-30-25(39)23(37)26(19(10-32)44-30)45-29-24(38)22(36)21(35)18(9-31)43-29/h2-5,11-12,15,18-26,28-33,35-39H,6-10H2,1H3/t12-,15+,18+,19+,20+,21+,22-,23+,24+,25+,26+,28-,29-,30-/m0/s1
Mol Wt
656.6340000000001
Mol Log P
-2.799899999999991
In Ch Ikey
JIOASKMBTJVXDE-YVLJFRBOSA-N
Num Hdonors
8
Drug Likeness
0.118
Num Hacceptors
16
Isomeric Smiles
C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O
Canonical Smiles
CC1C2C(CC1=O)C(=COC2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)OCCC5=CC=C(C=C5)O
Molecular Formula
C30H40O16
Num Rotatable Bonds
10