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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27688
- Core Entity Id
- 33959
- Source Entity Count
- 1
- Preferred Name
- Nitidine
- Name En
- Pubchem Id
- 4501
- Smiles Canonical
- C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
- Molecular Formula
- C21H18NO4+
- Molecular Weight
- 348.3780
- Inchikey
- KKMPSGJPCCJYRV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1
- Isomeric Smiles
- C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
- Cas Id
- 6872-57-7
- Ob Score
- 18.5800
- Mol Logp
- 3.7166
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4090
- Polar Surface Area
- 40.7900
- Molecular Volume
- 266.8500
- Alogp
- 4.1860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nitidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nitidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nitidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nitidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
(1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
13063-04-2 (CHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
16,17-DIMETHOXY-21-METHYL-5,7-DIOXA-21-AZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]HENICOSA-1(13),2(10),3,8,11,14(19),15,17,20-NONAEN-21-IUM
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dimethoxy-12-methyl-9H-phenanthridino[4',3'-2,1]benzo[4,5-d]1,3-dioxolane
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Role
alias
Source
TCMBank
Preferred
No
Name
6872-57-7
Role
alias
Source
TCMBank
Preferred
No
Name
6872-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6872-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
933301178Z
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1IB4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q701O
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-24283
Role
alias
Source
TCMBank
Preferred
No
Name
AK608233
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015904022
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap13063-04-2
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50017566
Role
alias
Source
TCMBank
Preferred
No
Name
C09595
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-35985
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7578
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7578
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7578
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL176008
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5C8373
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60218846
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0686666
Role
alias
Source
TCMBank
Preferred
No
Name
I14-18057
Role
alias
Source
TCMBank
Preferred
No
Name
N2626
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000995
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000542
Role
alias
Source
TCMBank
Preferred
No
Name
NITIDIN
Role
alias
Source
HERB_v2
Preferred
No
Name
NITIDIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
NITIDINE ION
Role
alias
Source
HERB_v2
Preferred
No
Name
NITIDINE ION
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 146397
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 146397
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neuro_000081
Role
alias
Source
TCMBank
Preferred
No
Name
Nitidine
Role
alias
Source
TCMBank
Preferred
No
Name
Nitidine chloride
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8014101
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-933301178Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-933301178Z
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-933301178Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZB015155
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC898732
Role
alias
Source
TCMBank
Preferred
No
Name
[1,3]Dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium,2,3-dimethoxy-12-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
broussopapyrine A
Role
alias
Source
TCMBank
Preferred
No
Name
nitidine cation
Role
alias
Source
HERB_v2
Preferred
No
Name
nitidine cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
入地金牛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU DI JIN NIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shinyleaf Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-13063-04-2 (CHLORIDE)16,17-DIMETHOXY-21-METHYL-5,7-DIOXA-21-AZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]HENICOSA-1(13),2(10),3,8,11,14(19),15,17,20-NONAEN-21-IUM2,3-Dimethoxy-12-methyl-9H-phenanthridino[4',3'-2,1]benzo[4,5-d]1,3-dioxolane2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium6872-57-7933301178ZAC1L1IB4AC1Q701OAJ-24283AK608233AKOS015904022Ambap13063-04-2BDBM50017566C09595CCG-35985CHEBI:7578CHEMBL176008CTK5C8373DTXSID60218846FT-0686666I14-18057N2626NCI60_000995NCIMech_000542NITIDINNITIDINE IONNSC 146397Neuro_000081Nitidine chlorideSCHEMBL8014101UNII-933301178ZZB015155ZINC898732[1,3]Dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium,2,3-dimethoxy-12-methyl-broussopapyrine Anitidine cation入地金牛RU DI JIN NIUShinyleaf Pricklyash
Cross References
Trusted external identifiers retained for this final record.
Cas
6872-57-7
Herb
HBIN037045
Npass
NPC271215
Tcmid
15622
Tcmsp
MOL005101
Sym Map
SMIT00225
Tcm Id
1334213343133441855120418204192042020421227723406
Pub Chem
4501
Tcmbank
TCMBANKIN000097TCMBANKIN056771
Itcmdb Generated
ITX-INGREDIENT-2971391F665B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37872
Jx
1.86688
Jy
1.94762
Bic
0.63273
Cic
1.32171
Phi
3.44773
Sic
0.71881
Log D
4.186
Sc 0
26
Sc 1
30
Sc 2
45
Type
Other ingredients
Alog P
4.186
Chi 0
17.8361
Chi 1
12.6902
Chi 2
11.6099
In Ch I
InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1
Mol Wt
348.3780000000002
Pmi X
130.583
Cas Id
6872-57-7
Energy
82.21
Sc 3 C
11
Sc 3 P
67
Smiles
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Zagreb
150
Chi 3 C
1.75506
Chi 3 P
10.8448
Chi V 0
14.8288
Chi V 1
8.39812
Chi V 2
6.42278
Kappa 1
18.0556
Kappa 2
7.11111
Kappa 3
2.95121
Mol Log P
3.716600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
97.977
Chi 3 Ch
0
Dipole X
-4.06215
Dipole Y
-7.38065
Dipole Z
0.00173
Iac Mean
1.4754
In Ch Ikey
KKMPSGJPCCJYRV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.5818.5801835518.580184
Suppress
0
Tcm Name
入地金牛
Admet Bbb
0.331
Chi V 3 C
0.80387
Chi V 3 P
5.01586
Es Sum D O
0
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
4
Hbd Count
0
Iac Total
64.9177
Jurs Rasa
0.83048
Jurs Rncg
0.22846
Jurs Rncs
4.16153
Jurs Rpcg
0.22537
Jurs Rpcs
0.24646
Jurs Rpsa
0.16951
Jurs Sasa
519.704
Jurs Tasa
431.607
Jurs Tpsa
88.0963
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
97.7545
Shadow Xz
46.1546
Shadow Yz
27.0595
Shadow Nu
4.74452
Tcm Name2
RU DI JIN NIU
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/6308.mol2
Reference
4,5,6,658
Chi V 3 Ch
0
Dipole Mag
8.42465
Es Sum Aa N
4.951
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
21.955
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6668
Kappa 2 Am
5.72173
Kappa 3 Am
2.26014
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
13.972
Es Sum Aa Nh
0
Es Sum Aaa C
6.05
Es Sum Aas C
2.9
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
5.083
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
87.2652
Jurs Dpsa 3
55.6031
Jurs Fnsa 1
0.41604
Jurs Fnsa 2
-0.63106
Jurs Fnsa 3
-0.06277
Jurs Fpsa 1
0.58395
Jurs Fpsa 2
0.76859
Jurs Fpsa 3
0.04422
Jurs Pnsa 1
216.219
Jurs Pnsa 2
-327.961
Jurs Pnsa 3
-32.6211
Jurs Ppsa 1
303.484
Jurs Ppsa 3
22.982
Jurs Wnsa 1
112.37
Jurs Wnsa 2
-170.442
Jurs Wnsa 3
-16.9533
Jurs Wpsa 1
157.722
Jurs Wpsa 3
11.9438
Num Pi Bonds
0
Tcm Name En
Shinyleaf Pricklyash
Admet Psa 2 D
41.068
Es Count Aa N
1
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.253
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
5
Num H Donors
0
Admet Alog P98
3.67
Admet Ext Ppb
4.98608
Drug Likeness
0.409
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
6
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
0
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
4.25046
Shadow Xyfrac
0.62156
Shadow Xzfrac
0.84087
Shadow Yzfrac
0.81632
Strain Energy
67.82
Es Count Ss Ch2
1
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
348.124
Molecular Sasa
548.564
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1375
Shadow Ylength
9.74566
Shadow Zlength
3.40129
Admet Bbb Level
1
Isomeric Smiles
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Molecular Savol
485.523
Molecule Weight
348.4
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
1.71608
Admet Solubility
-6.385
Canonical Smiles
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC
Herb Alias Names
6872-57-7nitidine cation(1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-iumNSC 146397NITIDINCHEBI:7578NITIDINE IONUNII-933301178Z
Minimized Energy
14.39
Molecular Volume
266.85
Molecular Weight
348.4 g/mol
Molecule Formula
C21H18NO4+
Num Macro Chains
0
Molecular Formula
C21H18NO4+
Molecular Formula
C21H18NO4+
Num Rotatable Bonds
2
Num Aromatic Bonds
21
Num Aromatic Rings
4
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
54.9998
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.179
Admet Ext Hepatotoxic
3.96862
Admet Unknown Alog P98
0
Molecular Surface Area
342.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.79
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.1
Admet Ext Ppb Applicability#Md
12.1155
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.6568
Admet Ext Ppb Applicability#Mdpvalue
0.072632
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
15.4707
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0