ITCMDBv1
IngredientID 23291

Juglanin

C20H18O10

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Herb: 12Ingredient: 1Reference: 1Target: 7Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23291
Core Entity Id
29072
Source Entity Count
1
Preferred Name
Juglanin
Name En
Pubchem Id
13245583
Smiles Canonical
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O
Molecular Formula
C20H18O10
Molecular Weight
418.3540
Inchikey
POQICXMTUPVZMX-UHFFFAOYSA-N
Inchi
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O
Cas Id
5041-67-8
Ob Score
2.7280
Mol Logp
0.3946
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3480
Polar Surface Area
166.1400
Molecular Volume
298.7500
Alogp
0.4530

Names

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

Name
Kaempferol-3-Arabofuranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Juglanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Juglanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Juglanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Juglanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-Arabofuranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol-3-arabofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol-3-arabofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kaempferol-3-arabofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-arabofuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
针珠梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHEN ZHU MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Falsespiraea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-(((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5041-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5041-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Euglanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euglanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Juglanin?
Role
alias
Source
HERB_v2
Preferred
No
Name
Juglanin?
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-a-L-arabinofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-a-L-arabinofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-arabinofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-arabinofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
juglanin
Role
alias
Source
TCMBank
Preferred
No
Name
kaempferol-3-arabofuranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Kaempferol-3-Arabofuranoside针珠梅ZHEN ZHU MEIUral Falsespiraea3-(((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone3-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-5041-67-8EuglaninJuglanin?Kaempferol 3-a-L-arabinofuranosideKaempferol 3-arabinofuranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
5041-67-8
Herb
HBIN031573HBIN031775
Tcmid
1189425574
Tcmsp
MOL002377MOL012794
Sym Map
SMIT01057SMIT13525
Pub Chem
132455835318717
Tcmbank
TCMBANKIN040843TCMBANKIN046589
Etcm Ingredient
Kaempferol-3-arabofuranoside
Itcmdb Generated
ITX-INGREDIENT-EB682ABFAB0A

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.08172
Jx
1.70864
Jy
1.82023
Bic
0.76186
Cic
0.82516
Phi
5.50814
Sic
0.83183
Log D
-0.6740.011
Sc 0
30
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
0.453
Chi 0
21.5766
Chi 1
14.2949
Chi 2
13.4518
In Ch I
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1
Mol Wt
418.3540000000001
Pmi X
564.554573.289
Cas Id
5041-67-8
Energy
63.5670.55
Sc 3 C
13
Sc 3 P
68
Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)Oc1([H])c(O[H])c(C(=O)C(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c([H])c1O[H]
Zagreb
164
37 Flag
37
Chi 3 C
2.44034
Chi 3 P
11.7753
Chi V 0
15.2969
Chi V 1
8.91136
Chi V 2
6.79887
C Count
20
Kappa 1
23.168
Kappa 2
9.46938
Kappa 3
4.57785
Mol Log P
0.3945999999999995
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.202
Chi 3 Ch
0
Dipole X
0.427623.1252
Dipole Y
2.751264.01959
Dipole Z
-0.12036-1.71111
Iac Mean
1.52836
In Ch Ikey
POQICXMTUPVZMX-UXYNSRGZSA-N
Is Chiral
0
Ob Score
2.7282.7282175612.728218
Suppress
0
Tcm Name
针珠梅
Chi V 3 C
0.89538
Chi V 3 P
4.77969
Es Sum D O
13.123
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
4
Hbd Count
6
Iac Total
73.3617
Jurs Rasa
0.480420.48311
Jurs Rncg
0.10781
Jurs Rncs
4.34374.64406
Jurs Rpcg
0.14354
Jurs Rpcs
0.93611.10945
Jurs Rpsa
0.516880.51957
Jurs Sasa
581.156581.425
Jurs Tasa
279.204280.895
Jurs Tpsa
300.53301.952
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
110.66110.808
Shadow Xz
46.787247.4589
Shadow Yz
44.00545.2399
Shadow Nu
3.266043.55466
Tcm Name2
ZHEN ZHU MEI
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/4654.mol2/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/萹蓄/structure/juglanin.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.268065.09298
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
58.706
Es Sum Ss O
16.525
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7503
Kappa 2 Am
7.96347
Kappa 3 Am
3.71003
Num Hdonors
6
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.648
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.037
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.395
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
-313.331-321.274
Jurs Dpsa 3
125.671125.673
Jurs Fnsa 1
0.769450.7764
Jurs Fnsa 2
-2.80856-2.83396
Jurs Fnsa 3
-0.19182-0.19262
Jurs Fpsa 1
0.223590.23054
Jurs Fpsa 2
0.348240.35908
Jurs Fpsa 3
0.023620.02432
Jurs Pnsa 1
447.378451.215
Jurs Pnsa 2
-1632.96-1646.97
Jurs Pnsa 3
-111.529-111.94
Jurs Ppsa 1
129.941134.047
Jurs Ppsa 3
13.731114.1442
Jurs Wnsa 1
260.117262.227
Jurs Wnsa 2
-949.447-957.147
Jurs Wnsa 3
-64.8456-65.0545
Jurs Wpsa 1
75.516177.9383
Jurs Wpsa 3
7.979918.22381
Num Pi Bonds
0
Tcm Name En
Ural Falsespiraea
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.588
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.653
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.453
Admet Ext Ppb
-11.7675
Drug Likeness
0.348
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
10
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.773863.82766
Shadow Xyfrac
0.511590.54208
Shadow Xzfrac
0.712690.74545
Shadow Yzfrac
0.70310.74346
Strain Energy
40.241.86
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
418.09
Molecular Sasa
575.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.747514.9366
Shadow Ylength
13.860714.4814
Shadow Zlength
4.201974.51541
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O
Molecular Savol
510.242
Molecule Weight
418.38
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.32548
Admet Solubility
-2.977
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O
Herb Alias Names
5041-67-8Kaempferol 3-arabinofuranosideEuglanin3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneJuglanin?3-(((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-oneKaempferol 3-a-L-arabinofuranoside4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Minimized Energy
21.730.35
Molecular Weight
418.090
Molecular Volume
298.75307.32
Molecular Weight
418.35418.351
Molecule Formula
C20H18O10
Num Macro Chains
0
Molecular Formula
C20H18O10
Molecular Formula
C20H18O10
Molecular Formula
C20H18O10
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-1.848
Admet Ext Hepatotoxic
1.11598
Admet Unknown Alog P98
0
Molecular Surface Area
373.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.477
Admet Ext Ppb Applicability#Md
12.5392
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0808
Admet Ext Ppb Applicability#Mdpvalue
0.023925
Molecular Fractional Polar Surface Area
0.444
Admet Ext Hepatotoxic Applicability#Md
9.99488
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002474
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.09103
Quantitative Estimate Of Drug Likeness（Qed）
0.348