ITCMDBv1
IngredientID 22811

Isookanin-7-o-beta-d-glucoside

C21H22O11

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Relationship Network

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Herb: 3Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22811
Core Entity Id
28540
Source Entity Count
1
Preferred Name
Isookanin-7-o-beta-d-glucoside
Name En
Pubchem Id
101781
Smiles Canonical
C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Molecular Formula
C21H22O11
Molecular Weight
450.3960
Inchikey
DGGOLFCPSUVVHX-RTHJTPBESA-N
Inchi
InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C=CC(=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Cas Id
Ob Score
Mol Logp
-0.3114
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.3030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isookanin-7-O--beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isookanin-7-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isookanin-7-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-8-hydroxy-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-8-hydroxy-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
577-38-8
Role
alias
Source
HERB_v2
Preferred
No
Name
577-38-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-411-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-411-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavanomarein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavanomarein
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00136058
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00136058
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2490125
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2490125
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isookanin-7-O--beta-D-glucoside(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-8-hydroxy-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one577-38-8EINECS 209-411-1FlavanomareinMFCD00136058SCHEMBL2490125

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030997
Npass
NPC45400
Tcmid
11570
Sym Map
SMIT16053
Pub Chem
101781
Etcm Ingredient
Isookanin-7-O--beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-16005BF8DA00

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1
Mol Wt
450.3960000000002
Mol Log P
-0.3113999999999998
In Ch Ikey
DGGOLFCPSUVVHX-RTHJTPBESA-N
Num Hdonors
7
Drug Likeness
0.303
Num Hacceptors
11
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C=CC(=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Canonical Smiles
C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Herb Alias Names
Flavanomarein577-38-8EINECS 209-411-1(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-4H-1-benzopyran-4-one(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one2-(3,4-dihydroxyphenyl)-8-hydroxy-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-oneMFCD00136058SCHEMBL2490125
Molecular Weight
450.120
Molecular Formula
C21H22O11
Molecular Formula
C21H22O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.303