IngredientID 3406
3,4-dimethoxyphenyl1-o-beta-d-[5-o-(4-methoxybenzoyl)]-apiofura-nosyl-(1→6)-beta-d-glucopyranoside
C27H34O14
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3406
- Core Entity Id
- 6972
- Source Entity Count
- 1
- Preferred Name
- 3,4-dimethoxyphenyl1-o-beta-d-[5-o-(4-methoxybenzoyl)]-apiofura-nosyl-(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21579203
- Smiles Canonical
- COC1=CC=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=CC(=C(C=C4)OC)OC)O)O)O)O
- Molecular Formula
- C27H34O14
- Molecular Weight
- 582.5550
- Inchikey
- QUOVAFRRTGRBRV-AFBUJPPUSA-N
- Inchi
- InChI=1S/C27H34O14/c1-34-15-6-4-14(5-7-15)24(32)38-12-27(33)13-39-26(23(27)31)37-11-19-20(28)21(29)22(30)25(41-19)40-16-8-9-17(35-2)18(10-16)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)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=CC(=C(C=C4)OC)OC)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
3,4-Dimethoxyphenyl 1-O--beta-D-[5-O-(4-methoxybenzoyl)]-apio-furanosyl-(1->6)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dimethoxyphenyl1-o-beta-d-[5-o-(4-methoxybenzoyl)]-apiofura-nosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dimethoxyphenyl1-o-beta-d-[5-o-(4-methoxybenzoyl)]-apiofura-nosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3,4-Dimethoxyphenyl 1-O--beta-D-[5-O-(4-methoxybenzoyl)]-apio-furanosyl-(1->6)--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007438
Npass
NPC308128
Tcmid
6286
Pub Chem
21579203
Etcm Ingredient
3,4-Dimethoxyphenyl 1-O--beta-D-[5-O-(4-methoxybenzoyl)]-apio-furanosyl-(1->6)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-7E2BA61F253A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O14/c1-34-15-6-4-14(5-7-15)24(32)38-12-27(33)13-39-26(23(27)31)37-11-19-20(28)21(29)22(30)25(41-19)40-16-8-9-17(35-2)18(10-16)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
582.5550000000005
Mol Log P
-0.7792999999999988
In Ch Ikey
QUOVAFRRTGRBRV-AFBUJPPUSA-N
Num Hdonors
5
Drug Likeness
0.207
Num Hacceptors
14
Isomeric Smiles
COC1=CC=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=CC(=C(C=C4)OC)OC)O)O)O)O
Canonical Smiles
COC1=CC=C(C=C1)C(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OC4=CC(=C(C=C4)OC)OC)O)O)O)O
Molecular Weight
582.190
Molecular Formula
C27H34O14
Molecular Formula
C27H34O14
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.207