IngredientID 39761
1-o-p-coumaroyl-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyraboside
C20H26O12
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39761
- Core Entity Id
- 76332
- Source Entity Count
- 1
- Preferred Name
- 1-o-p-coumaroyl-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyraboside
- Name En
- Pubchem Id
- 10671563
- Smiles Canonical
- C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C=CC3=CC=C(C=C3)O)O)O)O)O)O)O
- Molecular Formula
- C20H26O12
- Molecular Weight
- 458.4160
- Inchikey
- KCTMSAJMWDVYEY-CKUMFSOXSA-N
- Inchi
- InChI=1S/C20H26O12/c21-10-4-1-9(2-5-10)3-6-13(23)32-20-18(28)16(26)15(25)12(31-20)8-30-19-17(27)14(24)11(22)7-29-19/h1-6,11-12,14-22,24-28H,7-8H2/b6-3-/t11-,12-,14+,15-,16+,17-,18-,19+,20+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C\C3=CC=C(C=C3)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7882
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-o-p-coumaroyl-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyraboside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-p-coumaroyl-beta-d-xylopyranosyl-(1→6)-beta-d-glucopyraboside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002928
Tcmid
37115
Pub Chem
10671563
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O12/c21-10-4-1-9(2-5-10)3-6-13(23)32-20-18(28)16(26)15(25)12(31-20)8-30-19-17(27)14(24)11(22)7-29-19/h1-6,11-12,14-22,24-28H,7-8H2/b6-3-/t11-,12-,14+,15-,16+,17-,18-,19+,20+/m1/s1
Mol Wt
458.4160000000001
Mol Log P
-2.788199999999998
In Ch Ikey
KCTMSAJMWDVYEY-CKUMFSOXSA-N
Num Hdonors
7
Drug Likeness
0.171
Num Hacceptors
12
Isomeric Smiles
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C\C3=CC=C(C=C3)O)O)O)O)O)O)O
Canonical Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C=CC3=CC=C(C=C3)O)O)O)O)O)O)O
Molecular Formula
C20H26O12
Num Rotatable Bonds
6