IngredientID 14364
Chrysoeriol 7-o-(3'',6''-di-o-e-p-coumaroyl)-beta-d-glucopyranoside
C40H34O15
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14364
- Core Entity Id
- 19133
- Source Entity Count
- 1
- Preferred Name
- Chrysoeriol 7-o-(3'',6''-di-o-e-p-coumaroyl)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21576514
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
- Molecular Formula
- C40H34O15
- Molecular Weight
- 754.6970
- Inchikey
- YPLRCGKIMLXRLI-LVPCVLDWSA-N
- Inchi
- InChI=1S/C40H34O15/c1-50-31-16-23(8-13-27(31)43)30-19-29(45)36-28(44)17-26(18-32(36)53-30)52-40-38(49)39(55-35(47)15-7-22-4-11-25(42)12-5-22)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6+,15-7+/t33-,37-,38-,39+,40-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9983
- Num H Donors
- 6
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysoeriol 7-o-(3'',6''-di-o-e-p-coumaroyl)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysoeriol 7-o-(3'',6''-di-o-e-p-coumaroyl)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020463
Tcmid
3607
Pub Chem
21576514
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H34O15/c1-50-31-16-23(8-13-27(31)43)30-19-29(45)36-28(44)17-26(18-32(36)53-30)52-40-38(49)39(55-35(47)15-7-22-4-11-25(42)12-5-22)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6+,15-7+/t33-,37-,38-,39+,40-/m1/s1
Mol Wt
754.6970000000006
Mol Log P
3.998300000000009
In Ch Ikey
YPLRCGKIMLXRLI-LVPCVLDWSA-N
Num Hdonors
6
Drug Likeness
0.083
Num Hacceptors
15
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)O
Molecular Formula
C40H34O15
Num Rotatable Bonds
11