ITCMDBv1
IngredientID 26512

Miscanthoside

C21H22O11

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 7Ingredient: 1Target: 4Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26512
Core Entity Id
32658
Source Entity Count
1
Preferred Name
Miscanthoside
Name En
Pubchem Id
13254471
Smiles Canonical
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Molecular Formula
C21H22O11
Molecular Weight
450.3960
Inchikey
RAFHNDRXYHOLSH-RSXXEETQSA-N
Inchi
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2
Isomeric Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Cas Id
Ob Score
17.5730
Mol Logp
-0.3114
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.3030
Polar Surface Area
186.3600
Molecular Volume
329.2700
Alogp
0.2020

Names

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

Name
Eriodictyol-7-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eriodictyol-7-O-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2r)-eriodictyol-7-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r)-eriodictyol-7-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eriodictyol-7-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eriodictyol-7-O-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eriodictyol-7-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eriodictyol-7-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eriodictyol-7-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eriodictyol-7-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eriodictyol-7-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eriodictyol-7-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Miscanthoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Miscanthoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Miscanthoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eriodictyol-7-O-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
eriodictyol-7-o-glucoside;miscanthoside;eriodictyol-7-glucoside;(2R)- eriodictyol-7-O-β-D- glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水养猪业
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芒茎; 芒根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MANG JING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHUI YANG ZHI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Willow Branch-leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Silvergrass
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-(3,4-dihydroxyphenyl)-5-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
(2R)-2-(3,4-dihydroxyphenyl)-5-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
(2S)-2-(3,4-dihydroxyphenyl)-5-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
(2S)-2-(3,4-dihydroxyphenyl)-5-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
(R)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1021946-00-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1021946-00-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(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
2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(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
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[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)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
38965-51-4
Role
alias
Source
HERB_v2
Preferred
No
Name
38965-51-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509624
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509624
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-049356
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-049356
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyol 7-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eriodictyol 7-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyol 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eriodictyol-7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyol-7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyol-7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000055
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000055
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD18632528
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD18632528
Role
alias
Source
itcmdb_public
Preferred
No
Name
Miscanthoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Miscanthoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyracanthoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyracanthoside
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL292299
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL292299
Role
alias
Source
HERB_v2
Preferred
No
Name
eriodictyol 7-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
eriodictyol 7-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
eriodictyol-7-O-glucoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Eriodictyol-7-GlucosideEriodictyol-7-O-Glucoside(2r)-eriodictyol-7-o-beta-d-glucopyranosideeriodictyol-7-o-glucoside;miscanthoside;eriodictyol-7-glucoside;(2R)- eriodictyol-7-O-β-D- glucopyranoside水养猪业芒茎; 芒根MANG JINGSHUI YANG ZHI YEBitter Willow Branch-leafChinese Silvergrass(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(R)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one1021946-00-82-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one38965-51-44H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-, (S)-CHEMBL509624DB-049356Eriodictyol 7-O-beta-D-glucosideEriodictyol 7-O-glucosideMEGxp0_000055MFCD18632528PyracanthosideSCHEMBL292299eriodictyol 7-O-beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
38965-51-4
Herb
HBIN006543HBIN025595HBIN025599HBIN035581
Npass
NPC289338NPC29830
Tcmid
14876390737284
Tcmsp
MOL003054MOL009081
Sym Map
SMIT05190SMIT23830
Pub Chem
132544711325447313361228313469305524211952247214053084727531985392966431
Tcmbank
TCMBANKIN040284TCMBANKIN053596TCMBANKIN058544
Etcm Ingredient
Eriodictyol-7-glucosideeriodictyol-7-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-4070F12646B8ITX-INGREDIENT-4B6F52BB3477ITX-INGREDIENT-58A739F80C82ITX-INGREDIENT-7314280BC990ITX-INGREDIENT-D837900403A4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.98345
Jx
1.5269
Jy
1.62725
Bic
0.73872
Cic
1.01654
Phi
6.38082
Sic
0.79669
Log D
0.19
Sc 0
32
Sc 1
35
Sc 2
52
Type
Other ingredients
Alog P
0.202
Chi 0
23.154
Chi 1
15.1888
Chi 2
14.3658
In Ch I
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m1/s1
Mol Wt
450.3960000000002
Pmi X
195.563
Energy
48.17
Sc 3 C
14
Sc 3 P
71
Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)Oc1([H])c(O[H])c(C(=O)C([H])([H])[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])O3)c3c([H])c1O[C@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4
Zagreb
174
Chi 3 C
2.66872
Chi 3 P
12.6969
Chi V 0
16.5285
Chi V 1
9.75162
Chi V 2
7.6126
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
5.17754
Mol Log P
-0.3113999999999998
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
104.554
Chi 3 Ch
0
Dipole X
-2.36904
Dipole Y
-0.26441
Dipole Z
-0.66099
Iac Mean
1.52525
In Ch Ikey
RAFHNDRXYHOLSH-RSXXEETQSA-NRAFHNDRXYHOLSH-SFTVRKLSSA-NRAFHNDRXYHOLSH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.57317.5731655317.573166
Suppress
0
Tcm Name
水养猪业芒茎; 芒根
Chi V 3 C
1.04482
Chi V 3 P
5.44566
Es Sum D O
12.61
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
4
Hbd Count
7
Iac Total
82.364
Jurs Rasa
0.432
Jurs Rncg
0.09748
Jurs Rncs
4.07355
Jurs Rpcg
0.12096
Jurs Rpcs
0.93495
Jurs Rpsa
0.56799
Jurs Sasa
633.446
Jurs Tasa
273.649
Jurs Tpsa
359.797
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
111.926
Shadow Xz
74.2271
Shadow Yz
33.8156
Shadow Nu
3.16814
Tcm Name2
MANG JINGSHUI YANG ZHI YE
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/5948.mol2/TCM_database/2007_3d_all/07285.mol2
Reference
66, 4205
Chi V 3 Ch
0
Dipole Mag
2.47368
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
68.751
Es Sum Ss O
16.593
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.888
Kappa 2 Am
8.9211
Kappa 3 Am
4.34417
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.372
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.925
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.43
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-327.191
Jurs Dpsa 3
147.568
Jurs Fnsa 1
0.75826
Jurs Fnsa 2
-3.06115
Jurs Fnsa 3
-0.20983
Jurs Fpsa 1
0.24173
Jurs Fpsa 2
0.38383
Jurs Fpsa 3
0.02313
Jurs Pnsa 1
480.318
Jurs Pnsa 2
-1939.07
Jurs Pnsa 3
-132.911
Jurs Ppsa 1
153.128
Jurs Ppsa 3
14.6571
Jurs Wnsa 1
304.256
Jurs Wnsa 2
-1228.3
Jurs Wnsa 3
-84.1919
Jurs Wpsa 1
96.9981
Jurs Wpsa 3
9.28445
Num Pi Bonds
0
Tcm Name En
Bitter Willow Branch-leafChinese Silvergrass
Admet Psa 2 D
189.799
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.768
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.374
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.202
Admet Ext Ppb
-21.1766
Drug Likeness
0.303
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
11
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
4.11225
Shadow Xyfrac
0.64062
Shadow Xzfrac
0.60321
Shadow Yzfrac
0.61319
Strain Energy
43.94
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
450.116
Molecular Sasa
611.599
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7445
Shadow Ylength
8.84866
Shadow Zlength
6.23219
Admet Bbb Level
4
Isomeric Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Molecular Savol
540.203
Molecule Weight
450.43
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.62819
Admet Solubility
-3.291
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
Herb Alias Names
1021946-00-8(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(R)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
Minimized Energy
4.23
Molecular Weight
450.120
Molecular Volume
329.27
Molecular Weight
450.39450.393
Num Macro Chains
0
Molecular Formula
C21H22O11
Molecular Formula
C21H22O11
Molecular Formula
C21H22O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.5
Admet Ext Hepatotoxic
-4.27056
Admet Unknown Alog P98
0
Molecular Surface Area
406.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.507
Admet Ext Ppb Applicability#Md
12.7488
Fda Maximum Daily Dose (Fdamdd)
0.0360.040
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.8366
Admet Ext Ppb Applicability#Mdpvalue
0.01276
Molecular Fractional Polar Surface Area
0.458
Admet Ext Hepatotoxic Applicability#Md
12.3039
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000045
Quantitative Estimate Of Drug Likeness（Qed）
0.303