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Herb: 2Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24999
- Core Entity Id
- 30982
- Source Entity Count
- 1
- Preferred Name
- Lumichrome
- Name En
- Pubchem Id
- 5326566
- Smiles Canonical
- CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
- Molecular Formula
- C12H10N4O2
- Molecular Weight
- 242.2380
- Inchikey
- ZJTJUVIJVLLGSP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
- Isomeric Smiles
- CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
- Cas Id
- Ob Score
- Mol Logp
- 0.7764
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5700
- Polar Surface Area
- 83.9800
- Molecular Volume
- 176.3000
- Alogp
- 1.9680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lumichrome
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lumichrome
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lumichrome
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lumichrome
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1086-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1086-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dimethylalloxazine
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dimethylalloxazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-dimethylisoalloxazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-dimethylisoalloxazine
Role
alias
Source
HERB_v2
Preferred
No
Name
Alloxazine, 7,8-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloxazine, 7,8-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17781
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17781
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lumichrome (I)
Role
alias
Source
HERB_v2
Preferred
No
Name
Lumichrome (I)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riboflavin lumichrome
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riboflavin lumichrome
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-99U1UDJ2HM
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-99U1UDJ2HM
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1086-80-27,8-Dimethylalloxazine7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione7,8-dimethylisoalloxazineAlloxazine, 7,8-dimethyl-CHEBI:17781Lumichrome (I)Riboflavin lumichromeUNII-99U1UDJ2HM
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033709
Npass
NPC282370
Tcmid
28036
Pub Chem
5326566
Tcmbank
TCMBANKIN038130
Etcm Ingredient
lumichrome
Itcmdb Generated
ITX-INGREDIENT-53A13EDB25D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.16992
Jx
2.21501
Jy
2.32715
Bic
0.66297
Cic
1
Phi
2.0658
Sic
0.76018
Log D
1.967
Sc 0
18
Sc 1
20
Sc 2
30
Alog P
1.968
Chi 0
12.8614
Chi 1
8.54171
Chi 2
8.39533
In Ch I
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
Mol Wt
242.238
Pmi X
64.4723
Energy
27.55
Sc 3 C
8
Sc 3 P
40
Smiles
CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Zagreb
100
37 Flag
37
Chi 3 C
1.63186
Chi 3 P
6.98322
Chi V 0
9.86562
Chi V 1
5.45737
Chi V 2
4.25425
C Count
12
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
2.4
Mol Log P
0.7764399999999996
N Count
4
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
62.913
Chi 3 Ch
0
Dipole X
-2.2566
Dipole Y
-1.05481
Dipole Z
0.00015
Iac Mean
1.72739
In Ch Ikey
ZJTJUVIJVLLGSP-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.795
Chi V 3 C
0.63164
Chi V 3 P
2.95377
Es Sum D O
22.799
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
4
Hbd Count
2
Iac Total
48.3671
Jurs Rasa
0.52356
Jurs Rncg
0.1579
Jurs Rncs
7.24147
Jurs Rpcg
0.28498
Jurs Rpcs
2.95979
Jurs Rpsa
0.47643
Jurs Sasa
397.648
Jurs Tasa
208.196
Jurs Tpsa
189.453
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
66.5729
Shadow Xz
35.7964
Shadow Yz
19.3464
Shadow Nu
3.74688
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/玉米须/structure/lumichrome.mol2
Chi V 3 Ch
0
Dipole Mag
2.49095
Es Sum Aa N
8.507
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6412
Kappa 2 Am
3.49438
Kappa 3 Am
1.62
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.762
Es Sum Aa Nh
0
Es Sum Aaa C
1.301
Es Sum Aas C
2.518
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.106
Es Sum S Ch3
3.943
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
4.606
Es Sum Sss N
0
Jurs Dpsa 1
-299.589
Jurs Dpsa 3
58.8503
Jurs Fnsa 1
0.8767
Jurs Fnsa 2
-1.4957
Jurs Fnsa 3
-0.12419
Jurs Fpsa 1
0.12329
Jurs Fpsa 2
0.13426
Jurs Fpsa 3
0.02381
Jurs Pnsa 1
348.619
Jurs Pnsa 2
-594.761
Jurs Pnsa 3
-49.3805
Jurs Ppsa 1
49.0298
Jurs Ppsa 3
9.46983
Jurs Wnsa 1
138.628
Jurs Wnsa 2
-236.506
Jurs Wnsa 3
-19.6361
Jurs Wpsa 1
19.4966
Jurs Wpsa 3
3.76566
Num Pi Bonds
0
Admet Psa 2 D
82.744
Es Count Aa N
2
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
0
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
6
Num H Donors
2
Admet Alog P98
2.163
Admet Ext Ppb
-3.6397
Drug Likeness
0.57
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
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
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.81138
Shadow Xyfrac
0.71706
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.78078
Strain Energy
30.1
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
242.08
Molecular Sasa
405.376
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7398
Shadow Ylength
7.28749
Shadow Zlength
3.4001
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Molecular Savol
361.831
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.57859
Admet Solubility
-4.16
Canonical Smiles
CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Herb Alias Names
1086-80-27,8-Dimethylalloxazine7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dioneRiboflavin lumichrome7,8-dimethylisoalloxazineAlloxazine, 7,8-dimethyl-CHEBI:17781UNII-99U1UDJ2HMLumichrome (I)
Minimized Energy
-2.55
Molecular Weight
242.080
Molecular Volume
176.3
Molecular Weight
242.23 g/mol
Num Macro Chains
0
Molecular Formula
C12H10N4O2
Molecular Formula
C12H10N4O2
Molecular Formula
C12H10N4O2
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
128.956
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.98
Admet Ext Hepatotoxic
-0.256497
Admet Unknown Alog P98
0
Molecular Surface Area
236.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
83.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.318
Admet Ext Ppb Applicability#Md
12.7142
Fda Maximum Daily Dose (Fdamdd)
0.716
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.2781
Admet Ext Ppb Applicability#Mdpvalue
0.014204
Molecular Fractional Polar Surface Area
0.355
Admet Ext Hepatotoxic Applicability#Md
10.6097
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01989
Quantitative Estimate Of Drug Likeness（Qed）
0.570