Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15687
- Core Entity Id
- 20603
- Source Entity Count
- 1
- Preferred Name
- Cyanidin-3-sophoroside-5-glucoside
- Name En
- Pubchem Id
- 131752380
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
- Molecular Formula
- C33H41O21+
- Molecular Weight
- 773.6700
- Inchikey
- LOXRHOFBKUTJEZ-QSJHZMFDSA-O
- Inchi
- InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.3207
- Num H Donors
- 14
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyanidin-3-sophoroside-5-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyanidin-3-sophoroside-5-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyanidin-3-sophoroside-5-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyanidin-3-sophoroside-5-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,5S)-2-[(2S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,5S)-2-[(2S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178035
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:178035
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin 3-O-sophoroside-5-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 3-O-sophoroside-5-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin 3-sophoroside 5-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin 3-sophoroside-5-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidin 5-glucoside 3-sophoroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyanidin 5-glucoside 3-sophoroside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,5S)-2-[(2S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:178035Cyanidin 3-O-sophoroside-5-O-glucosideCyanidin 3-sophoroside 5-glucosideCyanidin 3-sophoroside-5-glucosideCyanidin 5-glucoside 3-sophoroside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022068
Tcmid
4448
Pub Chem
131752380
Tcmbank
TCMBANKIN036021
Etcm Ingredient
Cyanidin-3-sophoroside-5-glucoside
Itcmdb Generated
ITX-INGREDIENT-08488411B4A7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33+/m1/s1
Mol Wt
773.6700000000008
Smiles
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
Mol Log P
-4.320699999999994
In Ch Ikey
LOXRHOFBKUTJEZ-QSJHZMFDSA-O
Num Hdonors
14
Drug Likeness
0.068
Num Hacceptors
20
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
Herb Alias Names
Cyanidin 3-sophoroside-5-glucosideCHEBI:178035Cyanidin 3-sophoroside 5-glucosideCyanidin 5-glucoside 3-sophorosideCyanidin 3-O-sophoroside-5-O-glucoside(2S,3R,5S)-2-[(2S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
802.350
Molecular Weight
773.7 g/mol
Molecular Formula
C34H58O21
Molecular Formula
C33H41O21+
Molecular Formula
C33H41O21+
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.068