Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6869
- Core Entity Id
- 10814
- Source Entity Count
- 1
- Preferred Name
- 5-carboxypyranocyanidin-3-o-beta-glucopyrano-side
- Name En
- Pubchem Id
- 101243270
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
- Molecular Formula
- C24H21O13+
- Molecular Weight
- 517.4190
- Inchikey
- XHZPVEUPKOBOOZ-KXJGTOPRSA-O
- Inchi
- InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,27-31H,7H2,(H,32,33)/p+1/t16-,18-,19+,20-,24+/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)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1387
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Carboxypyranocyanidin-3-O--beta-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-carboxypyranocyanidin-3-o-beta-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-carboxypyranocyanidin-3-o-beta-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
5-Carboxypyranocyanidin-3-O--beta-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011490
Tcmid
3182
Pub Chem
101243270
Etcm Ingredient
5-Carboxypyranocyanidin-3-O--beta-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-09A686323012
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,27-31H,7H2,(H,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1
Mol Wt
517.4190000000002
Mol Log P
0.1387000000000004
In Ch Ikey
XHZPVEUPKOBOOZ-KXJGTOPRSA-O
Num Hdonors
7
Drug Likeness
0.139
Num Hacceptors
11
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)CO)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)CO)O)O)O)O)O
Molecular Weight
517.100
Molecular Formula
C24H21O13+
Molecular Formula
C24H21O13+
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.143