IngredientID 35461
(trans)-3,4,2',4',6'-pentahydroxybenzophenone chalcone-2'-o-beta-d-glucopyranoside
C26H24O12
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35461
- Core Entity Id
- 42605
- Source Entity Count
- 1
- Preferred Name
- (trans)-3,4,2',4',6'-pentahydroxybenzophenone chalcone-2'-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 56653872
- Smiles Canonical
- C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)O
- Molecular Formula
- C26H24O12
- Molecular Weight
- 528.4660
- Inchikey
- LXNOMUPMTAENGC-BHYIRMGHSA-N
- Inchi
- InChI=1S/C26H24O12/c27-13-5-1-11(2-6-13)20(31)18-15(29)9-16(30)19(22(18)33)25-24(35)23(34)21(32)17(38-25)10-37-26(36)12-3-7-14(28)8-4-12/h1-9,17,21,23-25,27-30,32-35H,10H2/t17-,21-,23+,24-,25+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8252
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(trans)-3,4,2',4',6'-pentahydroxybenzophenone chalcone-2'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(trans)-3,4,2',4',6'-pentahydroxybenzophenone chalcone-2'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046671
Tcmid
42672
Pub Chem
56653872
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H24O12/c27-13-5-1-11(2-6-13)20(31)18-15(29)9-16(30)19(22(18)33)25-24(35)23(34)21(32)17(38-25)10-37-26(36)12-3-7-14(28)8-4-12/h1-9,17,21,23-25,27-30,32-35H,10H2/t17-,21-,23+,24-,25+/m1/s1
Mol Wt
528.4660000000002
Mol Log P
0.8252000000000019
In Ch Ikey
LXNOMUPMTAENGC-BHYIRMGHSA-N
Num Hdonors
8
Drug Likeness
0.165
Num Hacceptors
12
Isomeric Smiles
C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O)O)O
Molecular Formula
C26H24O12
Num Rotatable Bonds
6