IngredientID 6868
5-carboxypyranocyanidin-3-o-(6''-o-malonyl-beta-glucopyranoside)
C27H23O16+
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
- 6868
- Core Entity Id
- 10813
- Source Entity Count
- 1
- Preferred Name
- 5-carboxypyranocyanidin-3-o-(6''-o-malonyl-beta-glucopyranoside)
- Name En
- Pubchem Id
- 21579116
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O
- Molecular Formula
- C27H23O16+
- Molecular Weight
- 603.4650
- Inchikey
- WOPWNOJYYBVZSF-VFTFQOQOSA-O
- Inchi
- InChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,29-30,34-36H,7-8H2,(H,31,32)(H,37,38)/p+1/t17-,21-,22+,23-,27+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1643
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Carboxypyranocyanidin-3-O-(6''-O-malonyl--beta-glucopyranoside)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-carboxypyranocyanidin-3-o-(6''-o-malonyl-beta-glucopyranoside)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-carboxypyranocyanidin-3-o-(6''-o-malonyl-beta-glucopyranoside)
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
5-Carboxypyranocyanidin-3-O-(6''-O-malonyl--beta-glucopyranoside)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011489
Tcmid
3183
Pub Chem
21579116
Etcm Ingredient
5-Carboxypyranocyanidin-3-O-(6''-O-malonyl--beta-glucopyranoside)
Itcmdb Generated
ITX-INGREDIENT-900DD50BFD31
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,29-30,34-36H,7-8H2,(H,31,32)(H,37,38)/p+1/t17-,21-,22+,23-,27+/m1/s1
Mol Wt
603.4650000000006
Mol Log P
0.1643000000000002
In Ch Ikey
WOPWNOJYYBVZSF-VFTFQOQOSA-O
Num Hdonors
7
Drug Likeness
0.061
Num Hacceptors
13
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O
Molecular Weight
603.100
Molecular Formula
C27H23O16+
Molecular Formula
C27H23O16+
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.585
Quantitative Estimate Of Drug Likeness（Qed）
0.075