Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16572
- Core Entity Id
- 21589
- Source Entity Count
- 1
- Preferred Name
- Delphinidin-3'-o-(2''-o-galloyl-beta-galactopyrano-side)
- Name En
- Pubchem Id
- 5316500
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=[O+]C5=CC(=CC(=C5C=C4O)O)O
- Molecular Formula
- C28H25O16+
- Molecular Weight
- 617.4920
- Inchikey
- UXXMDNQESOLZEI-JGSGXJSYSA-O
- Inchi
- InChI=1S/C28H24O16/c29-8-20-23(38)24(39)26(44-27(40)10-2-14(32)21(36)15(33)3-10)28(43-20)42-19-4-9(1-16(34)22(19)37)25-17(35)7-12-13(31)5-11(30)6-18(12)41-25/h1-7,20,23-24,26,28-29,38-39H,8H2,(H7-,30,31,32,33,34,35,36,37,40)/p+1/t20-,23+,24+,26-,28-/m1/s1
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=[O+]C5=CC(=CC(=C5C=C4O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0691
- Num H Donors
- 11
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delphinidin-3'-o-(2''-o-galloyl-beta-galactopyrano-side)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delphinidin-3'-o-(2''-o-galloyl-beta-galactopyrano-side)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023149
Tcmid
5023
Pub Chem
5316500
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O16/c29-8-20-23(38)24(39)26(44-27(40)10-2-14(32)21(36)15(33)3-10)28(43-20)42-19-4-9(1-16(34)22(19)37)25-17(35)7-12-13(31)5-11(30)6-18(12)41-25/h1-7,20,23-24,26,28-29,38-39H,8H2,(H7-,30,31,32,33,34,35,36,37,40)/p+1/t20-,23+,24+,26-,28-/m1/s1
Mol Wt
617.4920000000004
Mol Log P
1.069100000000001
In Ch Ikey
UXXMDNQESOLZEI-JGSGXJSYSA-O
Num Hdonors
11
Drug Likeness
0.082
Num Hacceptors
15
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=[O+]C5=CC(=CC(=C5C=C4O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=[O+]C5=CC(=CC(=C5C=C4O)O)O
Molecular Formula
C28H25O16+
Num Rotatable Bonds
6