IngredientID 12162
Benzenepropanoicacid,8-{[7'-(3',4'-dihydroxy-phenyl)-9'-oxo-7'-propenyl]oxy}-3-(1''-o-beta-d-glucopyranosyl)-4-hydroxy-[r-(e)]
C24H26O13
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
- 12162
- Core Entity Id
- 16686
- Source Entity Count
- 1
- Preferred Name
- Benzenepropanoicacid,8-{[7'-(3',4'-dihydroxy-phenyl)-9'-oxo-7'-propenyl]oxy}-3-(1''-o-beta-d-glucopyranosyl)-4-hydroxy-[r-(e)]
- Name En
- Pubchem Id
- 25245849
- Smiles Canonical
- C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C24H26O13
- Molecular Weight
- 522.4590
- Inchikey
- UJQFXBKHYJKNFT-CPLHYMNVSA-N
- Inchi
- InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-12(2-5-14(16)27)9-17(23(33)34)35-19(29)6-3-11-1-4-13(26)15(28)7-11/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18+,20+,21-,22+,24+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7656
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzenepropanoicacid,8-{[7'-(3',4'-dihydroxy-phenyl)-9'-oxo-7'-propenyl]oxy}-3-(1''-o-beta-d-glucopyranosyl)-4-hydroxy-[r-(e)]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzenepropanoicacid,8-{[7'-(3',4'-dihydroxy-phenyl)-9'-oxo-7'-propenyl]oxy}-3-(1''-o-beta-d-glucopyranosyl)-4-hydroxy-[r-(e)]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017772
Npass
NPC70867
Tcmid
2223
Pub Chem
25245849
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-12(2-5-14(16)27)9-17(23(33)34)35-19(29)6-3-11-1-4-13(26)15(28)7-11/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18+,20+,21-,22+,24+/m1/s1
Mol Wt
522.4590000000002
Mol Log P
-0.7656000000000003
In Ch Ikey
UJQFXBKHYJKNFT-CPLHYMNVSA-N
Num Hdonors
8
Drug Likeness
0.115
Num Hacceptors
12
Isomeric Smiles
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula
C24H26O13
Num Rotatable Bonds
9