Relationship Network
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11365
- Core Entity Id
- 15800
- Source Entity Count
- 1
- Preferred Name
- Ariskanin a
- Name En
- Pubchem Id
- 5320068
- Smiles Canonical
- COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC
- Molecular Formula
- C18H15NO6
- Molecular Weight
- 341.3190
- Inchikey
- SJFUNPNDPBAPCB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H15NO6/c1-23-14-9-12(18(20)25-3)15-13(19(21)22)8-10-6-4-5-7-11(10)16(15)17(14)24-2/h4-9H,1-3H3
- Isomeric Smiles
- COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC
- Cas Id
- 128397-31-9
- Ob Score
- 109.5065
- Mol Logp
- 3.7050
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3110
- Polar Surface Area
- 90.5800
- Molecular Volume
- 258.6200
- Alogp
- 3.3630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ariskanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ariskanin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ariskanin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ariskanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ariskanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
128397-31-9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ0Y
Role
alias
Source
TCMBank
Preferred
No
Name
ariskanin a
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 3,4-dimethoxy-10-nitrophenanthrene-1-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
关木通
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN MU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manchurian Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
木通;关木通;马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU TONG;GUAN MU TONG;MA DOU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FiveIeaf Akebia ;Manchurian Dutchmanspipe ;Slender Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
128397-31-9AC1NSZ0Ymethyl 3,4-dimethoxy-10-nitrophenanthrene-1-carboxylate关木通GUAN MU TONGManchurian Dutchmanspipe木通;关木通;马兜铃MU TONG;GUAN MU TONG;MA DOU LINGFiveIeaf Akebia ;Manchurian Dutchmanspipe ;Slender Dutchmanspipe
Cross References
Trusted external identifiers retained for this final record.
Cas
128397-31-9
Herb
HBIN016753
Npass
NPC206052
Tcmid
1691
Tcmsp
MOL010799
Sym Map
SMIT11790SMIT14370
Tcm Id
21669
Pub Chem
5320068
Tcmbank
TCMBANKIN026066TCMBANKIN051932TCMBANKIN055145
Etcm Ingredient
Ariskanin A
Itcmdb Generated
ITX-INGREDIENT-744F9C097E05ITX-INGREDIENT-741588ED3E89ITX-INGREDIENT-97DFC6836817
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.94346
Jx
2.57373
Jy
2.71349
Bic
0.75698
Cic
0.70039
Phi
4.5586
Sic
0.84917
Log D
3.363
Sc 0
25
Sc 1
27
Sc 2
39
Alog P
3.363
Chi 0
18.1375
Chi 1
12.0276
Chi 2
10.5322
In Ch I
InChI=1S/C18H15NO6/c1-23-14-9-12(18(20)25-3)15-13(19(21)22)8-10-6-4-5-7-11(10)16(15)17(14)24-2/h4-9H,1-3H3
Mol Wt
341.3190000000001
Pmi X
300.69
Cas Id
128397-31-9
Energy
127.3
Sc 3 C
10
Sc 3 P
57
Smiles
COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC
Zagreb
132
Chi 3 C
1.66892
Chi 3 P
9.37213
Chi V 0
13.8608
Chi V 1
7.36204
Chi V 2
5.27515
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.57525
Mol Log P
3.705000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.737
Chi 3 Ch
0
Dipole X
2.69325
Dipole Y
-2.8829
Dipole Z
0.66612
Iac Mean
1.59263
In Ch Ikey
SJFUNPNDPBAPCB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
109.5065256109.506526109.507
Suppress
1
Tcm Name
关木通
Admet Bbb
-0.49
Chi V 3 C
0.60611
Chi V 3 P
4.05015
Es Sum D O
35.579
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
4
Hbd Count
0
Iac Total
63.7053
Jurs Rasa
0.73486
Jurs Rncg
0.17926
Jurs Rncs
5.76213
Jurs Rpcg
0.37254
Jurs Rpcs
0.08148
Jurs Rpsa
0.26513
Jurs Sasa
497.928
Jurs Tasa
365.912
Jurs Tpsa
132.016
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
93.4846
Shadow Xz
42.9236
Shadow Yz
39.0338
Shadow Nu
2.80631
Tcm Name2
GUAN MU TONG
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/600.mol2
Reference
334, 1128
Chi V 3 Ch
0
Dipole Mag
4.00105
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
0
Es Sum Ss O
15.593
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.124
Kappa 2 Am
6.65527
Kappa 3 Am
2.68782
Num Hdonors
0
Num Chains
6
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
10.003
Es Sum Aa Nh
0
Es Sum Aaa C
1.966
Es Sum Aas C
0.466
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
-0.521
Es Sum Ds Ch
0
Es Sum Dss C
-0.691
Es Sum S Ch3
4.101
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-69.989
Jurs Dpsa 3
67.7982
Jurs Fnsa 1
0.57028
Jurs Fnsa 2
-1.36886
Jurs Fnsa 3
-0.11199
Jurs Fpsa 1
0.42971
Jurs Fpsa 2
0.65933
Jurs Fpsa 3
0.02417
Jurs Pnsa 1
283.958
Jurs Pnsa 2
-681.592
Jurs Pnsa 3
-55.7614
Jurs Ppsa 1
213.969
Jurs Ppsa 3
12.0368
Jurs Wnsa 1
141.391
Jurs Wnsa 2
-339.384
Jurs Wnsa 3
-27.7651
Jurs Wpsa 1
106.541
Jurs Wpsa 3
5.99345
Num Pi Bonds
0
Tcm Name En
Manchurian Dutchmanspipe
Admet Psa 2 D
86.914
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.363
Admet Ext Ppb
3.17408
Drug Likeness
0.311
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
1
Es Count Ds Ch
0
Es Count Dss C
1
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
6
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
3.2478
Shadow Xyfrac
0.57583
Shadow Xzfrac
0.68034
Shadow Yzfrac
0.67473
Strain Energy
77.15
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
341.09
Molecular Sasa
519.724
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3061
Shadow Ylength
12.201
Shadow Zlength
4.74148
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC
Molecular Savol
463.365
Molecule Weight
341.34
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.16503
Admet Solubility
-5.058
Canonical Smiles
COC1=C(C2=C(C(=C1)C(=O)OC)C(=CC3=CC=CC=C32)[N+](=O)[O-])OC
Minimized Energy
50.15
Molecular Weight
341.090
Molecular Volume
258.62
Molecular Weight
341.31
Molecule Formula
C18H15NO6
Num Macro Chains
0
Molecular Formula
C18H15NO6
Molecular Formula
C18H15NO6
Molecular Formula
C18H15NO6
Num Rotatable Bonds
4
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
1
Num Positive Atoms
1
Link Ingredient Id
11790.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
134.563
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.062
Admet Ext Hepatotoxic
0.087689
Admet Unknown Alog P98
0
Molecular Surface Area
345.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
90.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.258
Admet Ext Ppb Applicability#Md
12.1238
Fda Maximum Daily Dose (Fdamdd)
0.463
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9367
Admet Ext Ppb Applicability#Mdpvalue
0.07121
Molecular Fractional Polar Surface Area
0.262
Admet Ext Hepatotoxic Applicability#Md
14.3611
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.311