ITCMDBv1
IngredientID 7759

6-methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-o-beta-d-glucopyranoside

C20H22O10

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Herb: 2Ingredient: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7759
Core Entity Id
11803
Source Entity Count
1
Preferred Name
6-methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-o-beta-d-glucopyranoside
Name En
Pubchem Id
5319462
Smiles Canonical
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)C(C)=C(C(C)=O)C2=O
Molecular Formula
C20H22O10
Molecular Weight
422.3860
Inchikey
GVMOOQOCLYWVKF-BNCZOOBYSA-N
Inchi
InChI=1S/C20H22O10/c1-7-13(8(2)22)17(25)14-10(15(7)23)4-9(28-3)5-11(14)29-20-19(27)18(26)16(24)12(6-21)30-20/h4-5,12,16,18-21,24,26-27H,6H2,1-3H3/t12-,16-,18+,19-,20-/m1/s1
Isomeric Smiles
CC1=C(C(=O)C2=C(C1=O)C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C
Cas Id
Ob Score
33.3070
Mol Logp
-0.8416
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
5
Drug Likeness
0.4410
Polar Surface Area
159.8200
Molecular Volume
323.4400
Alogp
-0.2940

Names

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

Name
6-Methoxyl-2-Acetyl-3-Methyl-1,4-Naphthoquinone-8-O-Beta-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Methoxyl-2-Acetyl-3-Methyl-1,4-Naphthoquinone-8-O-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
何首乌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE SHOU WU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuber Fleeceflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-acetyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-1,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-acetyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3-acetyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3-acetyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-acetyl-7-methoxy-2-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3-ethanoyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-o-beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY4D
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSY4D
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4635979
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4635979
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

何首乌HE SHOU WUTuber Fleeceflower3-acetyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-1,4-dione3-acetyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-naphthalene-1,4-dione3-acetyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4-naphthoquinone3-acetyl-7-methoxy-2-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]naphthalene-1,4-dione3-ethanoyl-7-methoxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-naphthalene-1,4-dioneAC1NSY4DCHEMBL4635979

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012532
Npass
NPC176299
Tcmid
31556
Tcmsp
MOL004446
Sym Map
SMIT01114
Pub Chem
5319462
Tcmbank
TCMBANKIN041965
Etcm Ingredient
6-Methoxyl-2-acetyl-3-methyl-1,4-naphthoquinone-8-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-018288C20E7F

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.09806
Jx
1.99006
Jy
2.12016
Bic
0.77535
Cic
0.80882
Phi
6.2938
Sic
0.83516
Log D
-0.294
Sc 0
30
Sc 1
32
Sc 2
48
Type
Other ingredients
Alog P
-0.294
Chi 0
22.3255
Chi 1
14.1155
Chi 2
13.1228
In Ch I
InChI=1S/C20H22O10/c1-7-13(8(2)22)17(25)14-10(15(7)23)4-9(28-3)5-11(14)29-20-19(27)18(26)16(24)12(6-21)30-20/h4-5,12,16,18-21,24,26-27H,6H2,1-3H3/t12-,16-,18+,19-,20-/m1/s1
Mol Wt
422.3860000000002
Pmi X
342.215
Energy
23.7
Sc 3 C
14
Sc 3 P
68
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]1([H])Oc2c(C(=O)C(C(=O)C([H])([H])[H])=C(C([H])([H])[H])C3=O)c3c([H])c(OC([H])([H])[H])c2[H]
Zagreb
160
Chi 3 C
2.55046
Chi 3 P
11.8347
Chi V 0
16.4869
Chi V 1
9.12308
Chi V 2
7.07765
Kappa 1
24.6387
Kappa 2
9.86805
Kappa 3
4.57785
Mol Log P
-0.8416000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.754
Chi 3 Ch
0
Dipole X
6.95449
Dipole Y
-10.8284
Dipole Z
0.25592
Iac Mean
1.51264
In Ch Ikey
GVMOOQOCLYWVKF-BNCZOOBYSA-N
Is Chiral
0
Ob Score
33.30733.3073438133.307344
Suppress
0
Tcm Name
何首乌
Chi V 3 C
1.06323
Chi V 3 P
5.16936
Es Sum D O
37.759
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
6
Hbd Count
4
Iac Total
78.6575
Jurs Rasa
0.54546
Jurs Rncg
0.11297
Jurs Rncs
4.01876
Jurs Rpcg
0.11839
Jurs Rpcs
0.77208
Jurs Rpsa
0.45453
Jurs Sasa
582.714
Jurs Tasa
317.848
Jurs Tpsa
264.865
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
114.675
Shadow Xz
49.6964
Shadow Yz
40.8967
Shadow Nu
3.33757
Tcm Name2
HE SHOU WU
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/5421.mol2
Reference
847
Chi V 3 Ch
0
Dipole Mag
12.8718
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
39.419
Es Sum Ss O
16.059
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.3769
Kappa 2 Am
8.4379
Kappa 3 Am
3.77616
Num Hdonors
4
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
2.597
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.332
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.182
Es Sum S Ch3
3.867
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.06
Jurs Dpsa 3
112.132
Jurs Fnsa 1
0.66136
Jurs Fnsa 2
-2.30389
Jurs Fnsa 3
-0.16346
Jurs Fpsa 1
0.33863
Jurs Fpsa 2
0.57172
Jurs Fpsa 3
0.02897
Jurs Pnsa 1
385.387
Jurs Pnsa 2
-1342.51
Jurs Pnsa 3
-95.2492
Jurs Ppsa 1
197.327
Jurs Ppsa 3
16.883
Jurs Wnsa 1
224.57
Jurs Wnsa 2
-782.297
Jurs Wnsa 3
-55.503
Jurs Wpsa 1
114.985
Jurs Wpsa 3
9.83793
Num Pi Bonds
0
Tcm Name En
Tuber Fleeceflower
Admet Psa 2 D
161.954
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
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.672
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.853
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
-0.294
Admet Ext Ppb
-17.5326
Drug Likeness
0.441
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
5
Es Count S Ch3
3
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
17
Organic Count
30
Rad Of Gyration
3.29578
Shadow Xyfrac
0.59904
Shadow Xzfrac
0.69177
Shadow Yzfrac
0.71303
Strain Energy
22.41
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
422.121
Molecular Sasa
586.754
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4845
Shadow Ylength
12.3626
Shadow Zlength
4.63943
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=O)C2=C(C1=O)C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C
Molecular Savol
516.194
Molecule Weight
422.42
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.76042
Admet Solubility
-1.981
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C
Herb Alias Names
CHEMBL4635979
Minimized Energy
1.29
Molecular Weight
422.120
Molecular Volume
323.44
Molecular Weight
422.383
Molecule Formula
C20H22O10
Num Macro Chains
0
Molecular Formula
C20H22O10
Molecular Formula
C20H22O10
Molecular Formula
C20H22O10
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
257.267
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.593
Admet Ext Hepatotoxic
-4.60321
Admet Unknown Alog P98
0
Molecular Surface Area
411.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
159.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.438
Admet Ext Ppb Applicability#Md
13.2411
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.0255
Admet Ext Ppb Applicability#Mdpvalue
0.002379
Molecular Fractional Polar Surface Area
0.388
Admet Ext Hepatotoxic Applicability#Md
11.9695
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000183
Quantitative Estimate Of Drug Likeness（Qed）
0.441