IngredientID 3405
3,4-dimethoxyphenyl1-o-beta-d-[5-o-(4-hydroxybenzoyl)]-apiofura-nosyl-(1→6)-beta-d-glucopyranoside
C26H32O14
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
- 3405
- Core Entity Id
- 6971
- Source Entity Count
- 1
- Preferred Name
- 3,4-dimethoxyphenyl1-o-beta-d-[5-o-(4-hydroxybenzoyl)]-apiofura-nosyl-(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21579205
- Smiles Canonical
- COC1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)OC
- Molecular Formula
- C26H32O14
- Molecular Weight
- 568.5280
- Inchikey
- QCOVWEGCAWXZCE-RMOHBAFUSA-N
- Inchi
- InChI=1S/C26H32O14/c1-34-16-8-7-15(9-17(16)35-2)39-24-21(30)20(29)19(28)18(40-24)10-36-25-22(31)26(33,12-38-25)11-37-23(32)13-3-5-14(27)6-4-13/h3-9,18-22,24-25,27-31,33H,10-12H2,1-2H3/t18-,19-,20+,21-,22+,24-,25-,26-/m1/s1
- Isomeric Smiles
- COC1=C(C=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)O)O)O)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.0823
- Num H Donors
- 6
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1890
- 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-hydroxybenzoyl)]-apio-furanosyl-(1->6)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dimethoxyphenyl1-o-beta-d-[5-o-(4-hydroxybenzoyl)]-apiofura-nosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dimethoxyphenyl1-o-beta-d-[5-o-(4-hydroxybenzoyl)]-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-hydroxybenzoyl)]-apio-furanosyl-(1->6)--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007437
Npass
NPC186640
Tcmid
6285
Pub Chem
21579205
Etcm Ingredient
3,4-Dimethoxyphenyl 1-O--beta-D-[5-O-(4-hydroxybenzoyl)]-apio-furanosyl-(1->6)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-03E43B3A45EF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O14/c1-34-16-8-7-15(9-17(16)35-2)39-24-21(30)20(29)19(28)18(40-24)10-36-25-22(31)26(33,12-38-25)11-37-23(32)13-3-5-14(27)6-4-13/h3-9,18-22,24-25,27-31,33H,10-12H2,1-2H3/t18-,19-,20+,21-,22+,24-,25-,26-/m1/s1
Mol Wt
568.5280000000004
Mol Log P
-1.082299999999999
In Ch Ikey
QCOVWEGCAWXZCE-RMOHBAFUSA-N
Num Hdonors
6
Drug Likeness
0.189
Num Hacceptors
14
Isomeric Smiles
COC1=C(C=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)O)O)O)O)O)O)OC
Canonical Smiles
COC1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)OC
Molecular Weight
568.180
Molecular Formula
C26H32O14
Molecular Formula
C26H32O14
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.189