IngredientID 6167
4-methoxyphenyl1-o-beta-d-[5-o-(3,4-dimethoxybenzoyl)]-apio-furanosyl-(1→6)-beta-d-glucopyranoside
C27H34O14
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6167
- Core Entity Id
- 10037
- Source Entity Count
- 1
- Preferred Name
- 4-methoxyphenyl1-o-beta-d-[5-o-(3,4-dimethoxybenzoyl)]-apio-furanosyl-(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21579208
- 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
- Molecular Formula
- C27H34O14
- Molecular Weight
- 582.5550
- Inchikey
- IKZXEISUNLAELH-AFBUJPPUSA-N
- Inchi
- InChI=1S/C27H34O14/c1-34-15-5-7-16(8-6-15)40-25-22(30)21(29)20(28)19(41-25)11-37-26-23(31)27(33,13-39-26)12-38-24(32)14-4-9-17(35-2)18(10-14)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3/t19-,20-,21+,22-,23+,25-,26-,27-/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
- Cas Id
- Ob Score
- Mol Logp
- -0.7793
- Num H Donors
- 5
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-methoxyphenyl1-o-beta-d-[5-o-(3,4-dimethoxybenzoyl)]-apio-furanosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methoxyphenyl1-o-beta-d-[5-o-(3,4-dimethoxybenzoyl)]-apio-furanosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010641
Tcmid
14048
Pub Chem
21579208
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O14/c1-34-15-5-7-16(8-6-15)40-25-22(30)21(29)20(28)19(41-25)11-37-26-23(31)27(33,13-39-26)12-38-24(32)14-4-9-17(35-2)18(10-14)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3/t19-,20-,21+,22-,23+,25-,26-,27-/m1/s1
Mol Wt
582.5550000000006
Mol Log P
-0.7792999999999979
In Ch Ikey
IKZXEISUNLAELH-AFBUJPPUSA-N
Num Hdonors
5
Drug Likeness
0.207
Num Hacceptors
14
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
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
Molecular Formula
C27H34O14
Num Rotatable Bonds
11