IngredientID 2086
2-methoxy-4-[(4-hydroxybenzoyl)phenol] 1-o-beta-d-[5-o-(3,4-dimethoxybenzoyl)]-apiofuranos-yl-(1→6)-beta-d-glucopyranoside
C35H40O17
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2086
- Core Entity Id
- 5508
- Source Entity Count
- 1
- Preferred Name
- 2-methoxy-4-[(4-hydroxybenzoyl)phenol] 1-o-beta-d-[5-o-(3,4-dimethoxybenzoyl)]-apiofuranos-yl-(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21579210
- Smiles Canonical
- COC1=C(C=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=C(C=C(C=C4)COC(=O)C5=CC=C(C=C5)O)OC)O)O)O)O)OC
- Molecular Formula
- C35H40O17
- Molecular Weight
- 732.6880
- Inchikey
- YUFQOGRAQNFJCV-RXTZEMFQSA-N
- Inchi
- InChI=1S/C35H40O17/c1-44-22-11-7-20(13-25(22)46-3)32(42)49-16-35(43)17-50-34(30(35)40)48-15-26-27(37)28(38)29(39)33(52-26)51-23-10-4-18(12-24(23)45-2)14-47-31(41)19-5-8-21(36)9-6-19/h4-13,26-30,33-34,36-40,43H,14-17H2,1-3H3/t26-,27-,28+,29-,30+,33-,34-,35-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C(C=C4)COC(=O)C5=CC=C(C=C5)O)OC)O)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.2833
- Num H Donors
- 6
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-methoxy-4-[(4-hydroxybenzoyl)phenol] 1-o-beta-d-[5-o-(3,4-dimethoxybenzoyl)]-apiofuranos-yl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methoxy-4-[(4-hydroxybenzoyl)phenol] 1-o-beta-d-[5-o-(3,4-dimethoxybenzoyl)]-apiofuranos-yl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005884
Tcmid
13942
Pub Chem
21579210
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H40O17/c1-44-22-11-7-20(13-25(22)46-3)32(42)49-16-35(43)17-50-34(30(35)40)48-15-26-27(37)28(38)29(39)33(52-26)51-23-10-4-18(12-24(23)45-2)14-47-31(41)19-5-8-21(36)9-6-19/h4-13,26-30,33-34,36-40,43H,14-17H2,1-3H3/t26-,27-,28+,29-,30+,33-,34-,35-/m1/s1
Mol Wt
732.6880000000006
Mol Log P
0.2832999999999998
In Ch Ikey
YUFQOGRAQNFJCV-RXTZEMFQSA-N
Num Hdonors
6
Drug Likeness
0.122
Num Hacceptors
17
Isomeric Smiles
COC1=C(C=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C(C=C4)COC(=O)C5=CC=C(C=C5)O)OC)O)O)O)O)OC
Canonical Smiles
COC1=C(C=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=C(C=C(C=C4)COC(=O)C5=CC=C(C=C5)O)OC)O)O)O)O)OC
Molecular Formula
C35H40O17
Num Rotatable Bonds
14