IngredientID 37106
(z)-4-coumaricacid 4-o-beta-d-apiofuranosyl-(1''→2')-o-beta-d-glucopyranoside
C20H26O12
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
- 37106
- Core Entity Id
- 44448
- Source Entity Count
- 1
- Preferred Name
- (z)-4-coumaricacid 4-o-beta-d-apiofuranosyl-(1''→2')-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 102461465
- Smiles Canonical
- C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=CC(=O)O)CO)O)O)O)(CO)O
- Molecular Formula
- C20H26O12
- Molecular Weight
- 458.4160
- Inchikey
- DAVWDWCHQLSZAZ-FPOVMGTPSA-N
- Inchi
- InChI=1S/C20H26O12/c21-7-12-14(25)15(26)16(32-19-17(27)20(28,8-22)9-29-19)18(31-12)30-11-4-1-10(2-5-11)3-6-13(23)24/h1-6,12,14-19,21-22,25-28H,7-9H2,(H,23,24)/b6-3-/t12-,14-,15+,16-,17+,18-,19+,20-/m1/s1
- Isomeric Smiles
- C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C\C(=O)O)CO)O)O)O)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5720
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z)-4-Coumaric acid 4-O--beta-D-apiofuranosyl-(1''->2')-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(z)-4-coumaricacid 4-o-beta-d-apiofuranosyl-(1''→2')-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z)-4-coumaricacid 4-o-beta-d-apiofuranosyl-(1''→2')-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(Z)-4-Coumaric acid 4-O--beta-D-apiofuranosyl-(1''->2')-O--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048786
Tcmid
4136
Pub Chem
102461465
Etcm Ingredient
(Z)-4-Coumaric acid 4-O--beta-D-apiofuranosyl-(1''->2')-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-D4C3BC5387B5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O12/c21-7-12-14(25)15(26)16(32-19-17(27)20(28,8-22)9-29-19)18(31-12)30-11-4-1-10(2-5-11)3-6-13(23)24/h1-6,12,14-19,21-22,25-28H,7-9H2,(H,23,24)/b6-3-/t12-,14-,15+,16-,17+,18-,19+,20-/m1/s1
Mol Wt
458.4160000000002
Mol Log P
-2.571999999999997
In Ch Ikey
DAVWDWCHQLSZAZ-FPOVMGTPSA-N
Num Hdonors
7
Drug Likeness
0.201
Num Hacceptors
11
Isomeric Smiles
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)/C=C\C(=O)O)CO)O)O)O)(CO)O
Canonical Smiles
C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=CC(=O)O)CO)O)O)O)(CO)O
Molecular Weight
458.140
Molecular Formula
C20H26O12
Molecular Formula
C20H26O12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.201