IngredientID 4554
3'-hydroxyscutellarein 7-o-(6''-o-protocatechuo-yl)-beta-glucopyranoside
C28H24O15
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4554
- Core Entity Id
- 8252
- Source Entity Count
- 1
- Preferred Name
- 3'-hydroxyscutellarein 7-o-(6''-o-protocatechuo-yl)-beta-glucopyranoside
- Name En
- Pubchem Id
- 11444791
- Smiles Canonical
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C28H24O15
- Molecular Weight
- 600.4850
- Inchikey
- KJMPVIYWCMZMTQ-BYLPOJRRSA-N
- Inchi
- InChI=1S/C28H24O15/c29-12-3-1-10(5-14(12)31)17-7-16(33)21-18(41-17)8-19(22(34)24(21)36)42-28-26(38)25(37)23(35)20(43-28)9-40-27(39)11-2-4-13(30)15(32)6-11/h1-8,20,23,25-26,28-32,34-38H,9H2/t20-,23-,25+,26-,28-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7370
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-hydroxyscutellarein 7-o-(6''-o-protocatechuo-yl)-beta-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-hydroxyscutellarein 7-o-(6''-o-protocatechuo-yl)-beta-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008748
Tcmid
10694
Pub Chem
11444791
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O15/c29-12-3-1-10(5-14(12)31)17-7-16(33)21-18(41-17)8-19(22(34)24(21)36)42-28-26(38)25(37)23(35)20(43-28)9-40-27(39)11-2-4-13(30)15(32)6-11/h1-8,20,23,25-26,28-32,34-38H,9H2/t20-,23-,25+,26-,28-/m1/s1
Mol Wt
600.4850000000006
Mol Log P
0.7370000000000023
In Ch Ikey
KJMPVIYWCMZMTQ-BYLPOJRRSA-N
Num Hdonors
9
Drug Likeness
0.109
Num Hacceptors
15
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
Molecular Formula
C28H24O15
Num Rotatable Bonds
6