Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31252
- Core Entity Id
- 37924
- Source Entity Count
- 1
- Preferred Name
- Quercetagetin-7-o-(6-o-caffeoyl-beta-d-gluco-pyranoside)
- Name En
- Pubchem Id
- 102233532
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3O)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
- Molecular Formula
- C30H26O16
- Molecular Weight
- 642.5220
- Inchikey
- AFPKOGQHMWOULN-KLLLAIOQSA-N
- Inchi
- InChI=1S/C30H26O16/c31-13-4-1-11(7-15(13)33)2-6-20(36)43-10-19-22(37)25(40)27(42)30(45-19)46-29-17(35)9-18-21(24(29)39)23(38)26(41)28(44-18)12-3-5-14(32)16(34)8-12/h1-9,19,22,25,27,30-35,37,39-42H,10H2/b6-2+/t19-,22-,25+,27-,30+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3O)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8422
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetagetin-7-o-(6-o-caffeoyl-beta-d-gluco-pyranoside)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetagetin-7-o-(6-o-caffeoyl-beta-d-gluco-pyranoside)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041489
Tcmid
18291
Pub Chem
102233532
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H26O16/c31-13-4-1-11(7-15(13)33)2-6-20(36)43-10-19-22(37)25(40)27(42)30(45-19)46-29-17(35)9-18-21(24(29)39)23(38)26(41)28(44-18)12-3-5-14(32)16(34)8-12/h1-9,19,22,25,27,30-35,37,39-42H,10H2/b6-2+/t19-,22-,25+,27-,30+/m1/s1
Mol Wt
642.5220000000008
Mol Log P
0.8422000000000018
In Ch Ikey
AFPKOGQHMWOULN-KLLLAIOQSA-N
Num Hdonors
10
Drug Likeness
0.076
Num Hacceptors
16
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C4=C(C=C3O)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3O)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Molecular Formula
C30H26O16
Num Rotatable Bonds
7