ITCMDBv1
IngredientID 16553

Delphin

C27H31ClO17

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Herb: 11Ingredient: 1Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16553
Core Entity Id
21568
Source Entity Count
1
Preferred Name
Delphin
Name En
Pubchem Id
10100905
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C2=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)O
Molecular Formula
C27H31ClO17
Molecular Weight
662.9810
Inchikey
HKHQPWJHAKAMGC-LYQFWTOWSA-N
Inchi
InChI=1S/C27H30O17.ClH/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27;/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33);1H/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=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.[Cl-]
Cas Id
17670-06-3
Ob Score
2.6095
Mol Logp
-5.4353
Num H Donors
12
Num H Acceptors
16
Num Rotatable Bonds
7
Drug Likeness
0.0830
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Delphin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delphin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delphin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delphin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delphin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delphin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delphin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delphin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
17670-06-3
Role
alias
Source
HERB_v2
Preferred
No
Name
17670-06-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90557790
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90557790
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphin
Role
alias
Source
TCMBank
Preferred
No
Name
Delphin chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphin chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3,5-Diglucoside (90%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin 3,5-Diglucoside (90%)
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3,5-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin 3,5-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3,5-diglucoside chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin 3,5-diglucoside chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin-3,5-O-diglucoside chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin-3,5-O-diglucoside chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12010283
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL318114
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL318114
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL318115
Role
alias
Source
TCMBank
Preferred
No
Name
chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
chloride
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Delphin_Qt(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol17670-06-3DTXSID90557790Delphin chlorideDelphinidin 3,5-Diglucoside (90%)Delphinidin 3,5-diglucosideDelphinidin 3,5-diglucoside chlorideDelphinidin-3,5-O-diglucoside chlorideLMPK12010283SCHEMBL318114SCHEMBL318115chloride

Cross References

Trusted external identifiers retained for this final record.

Cas
17670-06-3
Herb
HBIN023130HBIN023158
Npass
NPC181574
Tcmid
5009
Tcmsp
MOL002387MOL002388MOL006835
Sym Map
SMIT01377SMIT04639SMIT04640
Tcm Id
5076
Pub Chem
101009051010090644256888
Tcmbank
TCMBANKIN001744TCMBANKIN025650
Etcm Ingredient
Delphin
Itcmdb Generated
ITX-INGREDIENT-A25123102FCA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H30O17.ClH/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27;/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33);1H/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
Mol Wt
662.9810000000003
Smiles
C1=C(C=C(C(=C1O)O)O)C2=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)O
Mol Log P
-5.43529999999999
Version
v1,v2
In Ch Ikey
HKHQPWJHAKAMGC-LYQFWTOWSA-N
Ob Score
2.60952222557.76170457.7617044457.762
Suppress
01
Num Hdonors
12
Drug Likeness
0.083
Num Hacceptors
16
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=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.[Cl-]
Molecule Weight
303.26627.58
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=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)O.[Cl-]
Herb Alias Names
17670-06-3Delphinidin-3,5-O-diglucoside chlorideDelphin chlorideDelphinidin 3,5-diglucosideDelphinidin 3,5-diglucoside chlorideDelphinidin 3,5-Diglucoside (90%)(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triolchlorideSCHEMBL318114DTXSID90557790
Molecular Weight
642.270
Molecular Weight
303.26627.5 g/mol
Molecule Formula
C27H31O17+
Molecular Formula
C27H46O17
Molecular Formula
C27H31O17+
Molecular Formula
C27H31ClO17
Num Rotatable Bonds
7
Link Ingredient Id
1377.0
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.123