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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15702
- Core Entity Id
- 20620
- Source Entity Count
- 1
- Preferred Name
- Cycasin
- Name En
- Pubchem Id
- 26956
- Smiles Canonical
- C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-]
- Molecular Formula
- C8H16N2O7
- Molecular Weight
- 252.2230
- Inchikey
- YHLRMABUJXBLCK-JAJWTYFOSA-N
- Inchi
- InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1
- Isomeric Smiles
- C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-]
- Cas Id
- 14901-08-7
- Ob Score
- 30.4138
- Mol Logp
- -2.6473
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2430
- Polar Surface Area
- 140.4900
- Molecular Volume
- 193.7900
- Alogp
- -2.4730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cycasin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cycasin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cycasin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cycasin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cycasin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cycasin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cycasin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cycasin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cycasin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cycasin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.beta.-D-Glucopyranoside, (methyl-ONN-azoxy)methyl
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-glucosyloxyazoxymethane
Role
alias
Source
TCMBank
Preferred
No
Name
14901-08-7
Role
alias
Source
TCMBank
Preferred
No
Name
9H51HL0E1D
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H51HL0E1D
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0025396
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0025396
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 185
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 185
Role
alias
Source
HERB_v2
Preferred
No
Name
CYCASIN [HSDB]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYCASIN [HSDB]
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycas revoluta glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Cykazine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cykazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 5096
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 5096
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylazoxymethanol glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Methylazoxymethanol-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylazoxymethanol-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC15190
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9H51HL0E1D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9H51HL0E1D
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: T6OTJ BO1NUNO&1 CQ DQ EQ F1Q GLUCO
Role
alias
Source
TCMBank
Preferred
No
Name
[(Methyl-ONN-azoxy)methyl]-.beta.-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucosyloxyazoxymethase
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucosyloxyazoxymethase
Role
alias
Source
itcmdb_public
Preferred
No
Name
cycasin
Role
alias
Source
TCMBank
Preferred
No
Name
methylazoxymethanol beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
拳叶苏铁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN YE SU TIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crozier Cycas
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cycasin_Qt.beta.-D-Glucopyranoside, (methyl-ONN-azoxy)methyl.beta.-D-glucosyloxyazoxymethane14901-08-79H51HL0E1DBRN 0025396CCRIS 185CYCASIN [HSDB]Cycas revoluta glucosideCykazineHSDB 5096Methylazoxymethanol glucosideMethylazoxymethanol-beta-D-glucosideNSC15190UNII-9H51HL0E1DWLN: T6OTJ BO1NUNO&1 CQ DQ EQ F1Q GLUCO[(Methyl-ONN-azoxy)methyl]-.beta.-D-glucopyranosidebeta-D-Glucosyloxyazoxymethasemethylazoxymethanol beta-D-glucoside拳叶苏铁QUAN YE SU TIECrozier Cycas
Cross References
Trusted external identifiers retained for this final record.
Cas
14901-08-7
Herb
HBIN022087HBIN022088
Npass
NPC47558
Tcmid
4455
Tcmsp
MOL012289MOL012290
Sym Map
SMIT13062SMIT13063SMIT14839
Tcm Id
22270222715328
Pub Chem
26956545989663214049572792
Tcmbank
TCMBANKIN011743TCMBANKIN032939TCMBANKIN052637
Etcm Ingredient
Cycasin
Itcmdb Generated
ITX-INGREDIENT-81EE8BADFCACITX-INGREDIENT-D74131865094
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.17512
Jx
2.35526
Jy
2.6279
Bic
0.76143
Cic
0.91233
Phi
5.33463
Sic
0.77679
Log D
-2.473
Sc 0
17
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
-2.473
Chi 0
12.9996
Chi 1
7.96843
Chi 2
7.06621
In Ch I
InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1
Mol Wt
252.223
Pmi X
104.534
Cas Id
14901-08-7
Energy
4.95
Sc 3 C
6
Sc 3 P
28
Smiles
C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-]
Zagreb
80
Chi 3 C
1.31893
Chi 3 P
5.63209
Chi V 0
9.20899
Chi V 1
4.9742
Chi V 2
3.59868
Kappa 1
15.0588
Kappa 2
6.80529
Kappa 3
4
Mol Log P
-2.647299999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.622
Chi 3 Ch
0
Dipole X
-6.03662
Dipole Y
-11.49
Dipole Z
1.63984
Iac Mean
1.72162
In Ch Ikey
YHLRMABUJXBLCK-LBCXAKKBSA-N
Is Chiral
0
Ob Score
30.4137519830.41375230.4145.6445.6440389215.644039
Suppress
01
Tcm Name
拳叶苏铁
Chi V 3 C
0.49162
Chi V 3 P
2.34414
Es Sum D O
10.441
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
3
Hbd Count
4
Iac Total
56.8135
Jurs Rasa
0.42839
Jurs Rncg
0.31402
Jurs Rncs
14.1314
Jurs Rpcg
0.35318
Jurs Rpcs
1.23597
Jurs Rpsa
0.5716
Jurs Sasa
422.635
Jurs Tasa
181.056
Jurs Tpsa
241.578
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
66.9934
Shadow Xz
40.7718
Shadow Yz
28.6922
Shadow Nu
3.14617
Tcm Name2
QUAN YE SU TIE
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1802.mol2
Reference
5, 6, 658
Chi V 3 Ch
0
Dipole Mag
13.0824
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3
Es Sum S Oh
37.253
Es Sum Ss O
9.893
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3813
Kappa 2 Am
6.30603
Kappa 3 Am
3.64171
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
Es Sum S Ch3
1.149
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-87.643
Jurs Dpsa 3
144.775
Jurs Fnsa 1
0.60368
Jurs Fnsa 2
-2.01378
Jurs Fnsa 3
-0.28904
Jurs Fpsa 1
0.39631
Jurs Fpsa 2
0.63987
Jurs Fpsa 3
0.05352
Jurs Pnsa 1
255.139
Jurs Pnsa 2
-851.092
Jurs Pnsa 3
-122.155
Jurs Ppsa 1
167.496
Jurs Ppsa 3
22.6206
Jurs Wnsa 1
107.83
Jurs Wnsa 2
-359.701
Jurs Wnsa 3
-51.6268
Jurs Wpsa 1
70.7895
Jurs Wpsa 3
9.56024
Num Pi Bonds
0
Tcm Name En
Crozier Cycas
Admet Psa 2 D
129.746
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.911
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.735
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-2.473
Admet Ext Ppb
-18.1069
Drug Likeness
0.243
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
1
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
17
Rad Of Gyration
2.50661
Shadow Xyfrac
0.54703
Shadow Xzfrac
0.75901
Shadow Yzfrac
0.7371
Strain Energy
7
Es Count Ss Ch2
2
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
252.096
Molecular Sasa
411.088
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0001
Shadow Ylength
9.42049
Shadow Zlength
4.13201
Admet Bbb Level
4
Isomeric Smiles
C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-]
Molecular Savol
357.847
Molecule Weight
252.2690.1
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.91907
Admet Solubility
1.372
Canonical Smiles
C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-]
Herb Alias Names
Cykazinebeta-D-GlucosyloxyazoxymethaseCCRIS 185HSDB 5096Methylazoxymethanol-beta-D-glucosideUNII-9H51HL0E1DBRN 00253969H51HL0E1DCYCASIN [HSDB]
Minimized Energy
-2.05
Molecular Weight
252.100
Molecular Volume
193.79
Molecular Weight
252.22
Molecule Formula
C8H16N2O7
Num Macro Chains
0
Molecular Formula
C8H16N2O7
Molecular Formula
C8H16N2O7
Molecular Formula
C8H16N2O7
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
1
Num Positive Atoms
1
Link Ingredient Id
13062.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
226.051
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
0.018
Admet Ext Hepatotoxic
-8.29885
Admet Unknown Alog P98
1
Molecular Surface Area
264.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
140.49
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.549
Admet Ext Ppb Applicability#Md
12.3631
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2541
Admet Ext Ppb Applicability#Mdpvalue
0.038964
Molecular Fractional Polar Surface Area
0.531
Admet Ext Hepatotoxic Applicability#Md
9.23468
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.343023
Quantitative Estimate Of Drug Likeness（Qed）
0.243