IngredientID 765
2,4-dimethoxyphenol 1-o-beta-d-[5-o-(3,4-di-methoxybenzoyl)]-apiofuranosyl-(1→6)-beta-d-glucopyranoside
C28H36O15
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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 765
- Core Entity Id
- 4043
- Source Entity Count
- 1
- Preferred Name
- 2,4-dimethoxyphenol 1-o-beta-d-[5-o-(3,4-di-methoxybenzoyl)]-apiofuranosyl-(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21579209
- Smiles Canonical
- COC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C4=CC(=C(C=C4)OC)OC)O)O)O)O)O)OC
- Molecular Formula
- C28H36O15
- Molecular Weight
- 612.5810
- Inchikey
- OMOFNXAIFJDABX-XORKOADCSA-N
- Inchi
- InChI=1S/C28H36O15/c1-35-15-6-8-17(19(10-15)38-4)42-26-23(31)22(30)21(29)20(43-26)11-39-27-24(32)28(34,13-41-27)12-40-25(33)14-5-7-16(36-2)18(9-14)37-3/h5-10,20-24,26-27,29-32,34H,11-13H2,1-4H3/t20-,21-,22+,23-,24+,26-,27-,28-/m1/s1
- Isomeric Smiles
- COC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C=C4)OC)OC)O)O)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.7707
- Num H Donors
- 5
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-dimethoxyphenol 1-o-beta-d-[5-o-(3,4-di-methoxybenzoyl)]-apiofuranosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dimethoxyphenol 1-o-beta-d-[5-o-(3,4-di-methoxybenzoyl)]-apiofuranosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004341
Tcmid
62736280
Pub Chem
21579209
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O15/c1-35-15-6-8-17(19(10-15)38-4)42-26-23(31)22(30)21(29)20(43-26)11-39-27-24(32)28(34,13-41-27)12-40-25(33)14-5-7-16(36-2)18(9-14)37-3/h5-10,20-24,26-27,29-32,34H,11-13H2,1-4H3/t20-,21-,22+,23-,24+,26-,27-,28-/m1/s1
Mol Wt
612.5810000000007
Mol Log P
-0.7706999999999984
In Ch Ikey
OMOFNXAIFJDABX-XORKOADCSA-N
Num Hdonors
5
Drug Likeness
0.187
Num Hacceptors
15
Isomeric Smiles
COC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C=C4)OC)OC)O)O)O)O)O)OC
Canonical Smiles
COC1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C4=CC(=C(C=C4)OC)OC)O)O)O)O)O)OC
Molecular Formula
C28H36O15
Num Rotatable Bonds
12