ITCMDBv1
IngredientID 27158

Prunin

C21H22O10

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

Scalar fields from the final ingredient record.

Ingredient Id
27158
Core Entity Id
33372
Source Entity Count
1
Preferred Name
Prunin
Name En
Pubchem Id
124300887
Smiles Canonical
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
Molecular Formula
C21H22O10
Molecular Weight
434.3970
Inchikey
DLIKSSGEMUFQOK-SFTVRKLSSA-N
Inchi
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
Isomeric Smiles
C1[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
Cas Id
529-55-5
Ob Score
9.3316
Mol Logp
-0.0170
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3850
Polar Surface Area
166.1400
Molecular Volume
320.3600
Alogp
0.4440

Names

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

Name
Naringenin-7-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naringenin-7-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prunin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prunin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prunin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prunin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Prunin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桃;未知松;芒根;罗汉松属;油柑叶;芒茎;西红柿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Abies sp;TAO;MANG JING;Podocarpus sp;YOU GAN YE;FAN QIE;Pinus sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peach ;Chinese SiIvergrass;Emblic Leafflower Leaf;Chinese Silvergrass;Tomato
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
529-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-55-5
Role
alias
Source
TCMBank
Preferred
No
Name
529-55-5
Role
alias
Source
HERB_v2
Preferred
No
Name
C09099
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28327
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28327
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28327
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-464-8
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12140237
Role
alias
Source
TCMBank
Preferred
No
Name
LSB8HDX4E5
Role
alias
Source
itcmdb_public
Preferred
No
Name
LSB8HDX4E5
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00210548
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00210548
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00163599-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 135064
Role
alias
Source
TCMBank
Preferred
No
Name
Naringenin 7-O-beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Naringenin 7-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naringenin 7-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Naringenin 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naringenin-7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Naringenin-7-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Naringenin-7-O-β-D- glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Prunin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prunin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL318230
Role
alias
Source
TCMBank
Preferred
No
Name
prunin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Naringenin-7-o-beta-d-glucoside桃;未知松;芒根;罗汉松属;油柑叶;芒茎;西红柿Abies sp;TAO;MANG JING;Podocarpus sp;YOU GAN YE;FAN QIE;Pinus sp.Peach ;Chinese SiIvergrass;Emblic Leafflower Leaf;Chinese Silvergrass;Tomato(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanone(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one529-55-5C09099CHEBI:28327EINECS 208-464-8LMPK12140237LSB8HDX4E5MFCD00210548NCGC00163599-01NSC 135064Naringenin 7-O-beta-D-glucosideNaringenin 7-O-glucosideNaringenin-7-O-glucosideNaringenin-7-O-β-D- glucosideSCHEMBL318230

Cross References

Trusted external identifiers retained for this final record.

Cas
529-55-5
Hit
C0500
Herb
HBIN036375HBIN040969
Npass
NPC260916NPC39351
Tcmid
1798938806
Tcmsp
MOL009072
Sym Map
SMIT10255SMIT17349
Tcm Id
149851498620569
Pub Chem
12430088728201342607902927949910767
Tcmbank
TCMBANKIN011551TCMBANKIN057854TCMBANKIN058545
Etcm Ingredient
Prunin
Itcmdb Generated
ITX-INGREDIENT-5178FD5D2466ITX-INGREDIENT-EA456A193B83

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.04243
Jx
1.51852
Jy
1.61521
Bic
0.75452
Cic
0.91176
Phi
6.1699
Sic
0.81596
Log D
0.432
Sc 0
31
Sc 1
34
Sc 2
50
Alog P
0.444
Chi 0
22.2837
Chi 1
14.7781
Chi 2
13.858
In Ch I
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
Mol Wt
434.3970000000002
Pmi X
194.482
Energy
47.84
Sc 3 C
13
Sc 3 P
68
Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)Oc1([H])c(O[H])c(C(=O)C([H])([H])[C@]([H])(c2c([H])c([H])c(O[H])c([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
168
Chi 3 C
2.48599
Chi 3 P
12.1187
Chi V 0
16.1587
Chi V 1
9.61134
Chi V 2
7.45598
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
5.0865
Mol Log P
-0.01699999999999968
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
102.86
Chi 3 Ch
0
Dipole X
-1.9772
Dipole Y
-1.32449
Dipole Z
-0.7217
Iac Mean
1.5097
In Ch Ikey
DLIKSSGEMUFQOK-SFTVRKLSSA-N
Is Chiral
0
Ob Score
9.3315769.3315760549.332
Suppress
1
Tcm Name
桃;未知松;芒根;罗汉松属;油柑叶;芒茎;西红柿
Chi V 3 C
0.99025
Chi V 3 P
5.33928
Es Sum D O
12.587
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
80.0143
Jurs Rasa
0.4863
Jurs Rncg
0.10497
Jurs Rncs
4.38646
Jurs Rpcg
0.1319
Jurs Rpcs
1.01948
Jurs Rpsa
0.51369
Jurs Sasa
620.319
Jurs Tasa
301.666
Jurs Tpsa
318.653
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
108.561
Shadow Xz
73.747
Shadow Yz
33.7125
Shadow Nu
3.17135
Tcm Name2
Abies sp;TAO;MANG JING;Podocarpus sp;YOU GAN YE;FAN QIE;Pinus sp.
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/7083.mol2
Reference
6, 658, 4205
Chi V 3 Ch
0
Dipole Mag
2.48684
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
58.977
Es Sum Ss O
16.685
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.9622
Kappa 2 Am
8.7089
Kappa 3 Am
4.25623
Num Hdonors
6
Num Chains
9
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
8.644
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.326
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.351
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
-329.038
Jurs Dpsa 3
133.816
Jurs Fnsa 1
0.76521
Jurs Fnsa 2
-2.86886
Jurs Fnsa 3
-0.19371
Jurs Fpsa 1
0.23478
Jurs Fpsa 2
0.34188
Jurs Fpsa 3
0.02201
Jurs Pnsa 1
474.679
Jurs Pnsa 2
-1779.6
Jurs Pnsa 3
-120.16
Jurs Ppsa 1
145.64
Jurs Ppsa 3
13.6561
Jurs Wnsa 1
294.452
Jurs Wnsa 2
-1103.92
Jurs Wnsa 3
-74.5375
Jurs Wpsa 1
90.3434
Jurs Wpsa 3
8.47115
Num Pi Bonds
0
Tcm Name En
Peach ;Chinese SiIvergrass;Emblic Leafflower Leaf;Chinese Silvergrass;Tomato
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
-0.635
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.07
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
0.444
Admet Ext Ppb
-20.0058
Drug Likeness
0.385
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
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.97937
Shadow Xyfrac
0.62334
Shadow Xzfrac
0.59911
Shadow Yzfrac
0.61388
Strain Energy
43.55
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
434.121
Molecular Sasa
601.964
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7578
Shadow Ylength
8.81468
Shadow Zlength
6.23008
Admet Bbb Level
4
Isomeric Smiles
C1[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
Molecular Savol
531.071
Molecule Weight
434.43
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.52415
Admet Solubility
-2.813
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
Herb Alias Names
Prunin529-55-5Naringenin-7-O-glucosideNaringenin 7-O-beta-D-glucosideCHEBI:28327LSB8HDX4E5(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneNaringenin 7-O-glucoside(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosideMFCD00210548
Minimized Energy
4.29
Molecular Weight
434.120
Molecular Volume
320.36
Molecular Weight
434.39434.393
Molecule Formula
C21H22O10
Num Macro Chains
0
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10255.0
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
-2.048
Admet Ext Hepatotoxic
-6.16342
Admet Unknown Alog P98
0
Molecular Surface Area
394.87
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
0.456
Admet Ext Ppb Applicability#Md
12.8797
Fda Maximum Daily Dose (Fdamdd)
0.041
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.9897
Admet Ext Ppb Applicability#Mdpvalue
0.008392
Molecular Fractional Polar Surface Area
0.42
Admet Ext Hepatotoxic Applicability#Md
12.277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00005
Quantitative Estimate Of Drug Likeness（Qed）
0.385