ITCMDBv1
IngredientID 348

2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H20O12

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
348
Core Entity Id
3300
Source Entity Count
1
Preferred Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Name En
Pubchem Id
185766
Smiles Canonical
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Molecular Formula
C21H20O12
Molecular Weight
464.3790
Inchikey
HYPKUHLLPBGDLF-IAAKTDFRSA-N
Inchi
InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Cas Id
54300-65-1
Ob Score
1.9138
Mol Logp
-0.5389
Num H Donors
8
Num H Acceptors
12
Num Rotatable Bonds
4
Drug Likeness
0.2290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2-(3,4-Dihydroxyphenyl)-5,6-Dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,3',4'-Pentahydroxyflavone 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,3',4'-Pentahydroxyflavone 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
54300-65-1
Role
alias
Source
HERB_v2
Preferred
No
Name
54300-65-1
Role
alias
Source
TCMBank
Preferred
No
Name
54300-65-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyl luteolin-7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxyl luteolin-7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolin 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxyluteolin 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolin-7-Beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxyluteolin-7-Beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolol 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolol 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 6-hydroxy-7-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 6-hydroxy-7-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyluteolin-7-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxyluteolin-7-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
北水苦荬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI SHUI KU MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Watery Speedwell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL6239078
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone5,6,7,3',4'-Pentahydroxyflavone 7-O-glucoside54300-65-16-Hydroxyl luteolin-7-O-glucoside6-Hydroxyluteolin 7-glucoside6-Hydroxyluteolin-7-Beta-D-glucose6-Hydroxyluteolol 7-glucosideLuteolin 6-hydroxy-7-O-beta-D-glucoside6-Hydroxyluteolin-7-O-glucoside北水苦荬BEI SHUI KU MAIWatery SpeedwellSCHEMBL6239078

Cross References

Trusted external identifiers retained for this final record.

Cas
54300-65-1
Herb
HBIN003870HBIN012457
Npass
NPC58716
Tcmid
10354
Tcmsp
MOL007806
Sym Map
SMIT09174
Pub Chem
18576659991332
Tcmbank
TCMBANKIN003095TCMBANKIN006734TCMBANKIN058142
Etcm Ingredient
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one6-Hydroxyluteolin-7-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-E0E62C72275FITX-INGREDIENT-8293C70B3258ITX-INGREDIENT-99C5FF69A0D3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1
Mol Wt
464.3790000000001
Cas Id
54300-65-1
Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Mol Log P
-0.5388999999999997
Version
v1,v2
In Ch Ikey
HYPKUHLLPBGDLF-IAAKTDFRSA-N
Ob Score
1.9137799491.913781.914
Suppress
0
Tcm Name
北水苦荬
Tcm Name2
BEI SHUI KU MAI
Mol2 Path
/TCM_database/2007_3d_all/10355.mol2
Reference
660
Num Hdonors
8
Tcm Name En
Watery Speedwell
Drug Likeness
0.229
Num Hacceptors
12
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Molecule Weight
464.41
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Herb Alias Names
6-Hydroxyluteolin 7-glucoside54300-65-16-Hydroxyluteolin-7-Beta-D-glucose6-Hydroxyluteolol 7-glucoside6-Hydroxyl luteolin-7-O-glucoside2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-oneLuteolin 6-hydroxy-7-O-beta-D-glucoside5,6,7,3',4'-Pentahydroxyflavone 7-O-glucoside6-Hydroxyluteolin7-glucoside
Molecular Weight
464.100
Molecular Weight
464.38
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.229