IngredientID 31254
Quercetagetin-7-o-(6-o-p-coumaroyl-beta-d-gluco-pyranoside)
C30H26O15
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31254
- Core Entity Id
- 37926
- Source Entity Count
- 1
- Preferred Name
- Quercetagetin-7-o-(6-o-p-coumaroyl-beta-d-gluco-pyranoside)
- Name En
- Pubchem Id
- 11678953
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
- Molecular Formula
- C30H26O15
- Molecular Weight
- 626.5230
- Inchikey
- DSJPWRGWZXZMJG-XKPRNSEDSA-N
- Inchi
- InChI=1S/C30H26O15/c31-14-5-1-12(2-6-14)3-8-20(34)42-11-19-23(36)26(39)28(41)30(45-19)44-18-10-17-21(24(37)22(18)35)25(38)27(40)29(43-17)13-4-7-15(32)16(33)9-13/h1-10,19,23,26,28,30-33,35-37,39-41H,11H2/b8-3+/t19-,23-,26+,28-,30-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1366
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetagetin-7-o-(6-o-p-coumaroyl-beta-d-gluco-pyranoside)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetagetin-7-o-(6-o-p-coumaroyl-beta-d-gluco-pyranoside)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041491
Tcmid
18292
Pub Chem
11678953
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H26O15/c31-14-5-1-12(2-6-14)3-8-20(34)42-11-19-23(36)26(39)28(41)30(45-19)44-18-10-17-21(24(37)22(18)35)25(38)27(40)29(43-17)13-4-7-15(32)16(33)9-13/h1-10,19,23,26,28,30-33,35-37,39-41H,11H2/b8-3+/t19-,23-,26+,28-,30-/m1/s1
Mol Wt
626.5230000000007
Mol Log P
1.136600000000002
In Ch Ikey
DSJPWRGWZXZMJG-XKPRNSEDSA-N
Num Hdonors
9
Drug Likeness
0.079
Num Hacceptors
15
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Molecular Formula
C30H26O15
Num Rotatable Bonds
7