ITCMDBv1
IngredientID 19235

Flavaxin

C17H20N4O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 7Herb: 12Ingredient: 1Reference: 5Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19235
Core Entity Id
24559
Source Entity Count
1
Preferred Name
Flavaxin
Name En
Pubchem Id
493570
Smiles Canonical
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Molecular Formula
C17H20N4O6
Molecular Weight
376.3690
Inchikey
AUNGANRZJHBGPY-SCRDCRAPSA-N
Inchi
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
Isomeric Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
Cas Id
130609-39-1
Ob Score
18.1836
Mol Logp
-1.7236
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.3280
Polar Surface Area
155.0500
Molecular Volume
296.3500
Alogp
-0.2550

Names

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

Name
Flavaxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Flavaxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavaxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flavaxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamin B2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vitamin B2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin- G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vitamin- G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin-g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vitamin-g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大枣;人参 ;枸杞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Date
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-riboflavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
83-88-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
83-88-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavaxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavaxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lactoflavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lactoflavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lactoflavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lactoflavine
Role
alias
Source
HERB_v2
Preferred
No
Name
Riboflavine
Role
alias
Source
HERB_v2
Preferred
No
Name
Riboflavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riboflavinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riboflavinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitamin G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin G
Role
alias
Source
HERB_v2
Preferred
No
Name
riboflavin
Role
alias
Source
HERB_v2
Preferred
No
Name
vitamin B2
Role
alias
Source
HERB_v2
Preferred
No
Name
vitamin B2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riboflavin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
藏红花;无刺枣;芦根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZANG HONG HUA;WU CI ZAO;LU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Saffron Crocus Stigma ;Spineless Common jujube;Common Reed Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Vitamin B2Vitamin- GVitamin-g大枣;人参 ;枸杞子DA ZAOChinese Date(-)-riboflavin83-88-5LactoflavinLactoflavineRiboflavineRiboflavinumVitamin Griboflavin藏红花;无刺枣;芦根ZANG HONG HUA;WU CI ZAO;LU GENSaffron Crocus Stigma ;Spineless Common jujube;Common Reed Rhizome

Cross References

Trusted external identifiers retained for this final record.

Cas
130609-39-183-88-5
Hit
C0371
Herb
HBIN026537HBIN042306HBIN042307HBIN048043HBIN048066
Npass
NPC94167
Tcmid
18819225402357231919
Tcmsp
MOL000400MOL002730
Sym Map
SMIT01808SMIT02670SMIT03009SMIT04920SMIT17477SMIT18492SMIT26519
Tcm Id
156242362423924240
Pub Chem
49357054605677
Tcmbank
TCMBANKIN057560TCMBANKIN059947TCMBANKIN059948TCMBANKIN057116
Drug Bank
DB00140
Etcm Ingredient
FlavaxinRiboflavin
Itcmdb Generated
ITX-INGREDIENT-03166FAD1534ITX-INGREDIENT-2EF106139A23ITX-INGREDIENT-AE89938386D1ITX-INGREDIENT-B8ABD6A6D58DITX-INGREDIENT-0CCDFF7BF39CITX-INGREDIENT-4B0C70CC4C77ITX-INGREDIENT-9C056F8AB798

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.06026
Jx
1.98229
Jy
2.10054
Bic
0.78536
Cic
0.69462
Phi
5.06666
Sic
0.85391
Log D
-0.303
Sc 0
27
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
-0.255
Chi 0
19.8779
Chi 1
12.7225
Chi 2
12.0887
In Ch I
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
Mol Wt
376.369
Pmi X
327.436
Cas Id
130609-39-1
Energy
27.6
Sc 3 C
12
Sc 3 P
58
Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)OCC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]c1(C([H])([H])[H])c([H])c(N(C([H])([H])[C@@]([H])([C@]([H])([C@]([H])(C([H])([H])O[H])O[H])O[H])O[H])C(=NC(=O)N([H])C2=O)C2=N3)c3c([H])c1C([H])([H])[H]
Zagreb
144
Chi 3 C
2.37063
Chi 3 P
10.3828
Chi V 0
14.7479
Chi V 1
8.2948
Chi V 2
6.49874
Kappa 1
21.7027
Kappa 2
8.78853
Kappa 3
4.45184
Mol Log P
-1.72356
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
93.335
Chi 3 Ch
0
Dipole X
-7.14429
Dipole Y
10.8565
Dipole Z
-1.61789
Iac Mean
1.73681
In Ch Ikey
AUNGANRZJHBGPY-SCRDCRAPSA-N
Is Chiral
0
Ob Score
18.1836054718.1846.7886.7881120116.788112;18.183605
Suppress
01
Tcm Name
大枣;人参 ;枸杞子
Chi V 3 C
0.99629
Chi V 3 P
4.56954
Es Sum D O
23.86
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
5
Iac Total
81.6305
Jurs Rasa
0.47744
Jurs Rncg
0.12345
Jurs Rncs
6.08457
Jurs Rpcg
0.23013
Jurs Rpcs
2.3901
Jurs Rpsa
0.52255
Jurs Sasa
555.43
Jurs Tasa
265.186
Jurs Tpsa
290.244
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
99.4925
Shadow Xz
52.1172
Shadow Yz
39.6906
Shadow Nu
2.96853
Tcm Name2
DA ZAO
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/8912.mol2
Reference
2, 5
Chi V 3 Ch
0
Dipole Mag
13.0967
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
8.085
Es Sum S Oh
38.794
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.1113
Kappa 2 Am
7.15806
Kappa 3 Am
3.47065
Num Hdonors
5
Num Chains
8
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
3.53
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.783
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.722
Es Sum S Ch3
3.748
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.051
Es Sum Sss N
1.401
Jurs Dpsa 1
-332.743
Jurs Dpsa 3
109.163
Jurs Fnsa 1
0.79953
Jurs Fnsa 2
-2.54866
Jurs Fnsa 3
-0.17165
Jurs Fpsa 1
0.20046
Jurs Fpsa 2
0.2968
Jurs Fpsa 3
0.02488
Jurs Pnsa 1
444.087
Jurs Pnsa 2
-1415.6
Jurs Pnsa 3
-95.3389
Jurs Ppsa 1
111.344
Jurs Ppsa 3
13.8243
Jurs Wnsa 1
246.659
Jurs Wnsa 2
-786.269
Jurs Wnsa 3
-52.9541
Jurs Wpsa 1
61.8436
Jurs Wpsa 3
7.67845
Num Pi Bonds
0
Tcm Name En
Chinese Date
Admet Psa 2 D
156.672
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
2
Es Count S Oh
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.021
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.681
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-0.061
Admet Ext Ppb
-29.1839
Drug Likeness
0.328
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
4
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
3.49808
Shadow Xyfrac
0.5403
Shadow Xzfrac
0.61111
Shadow Yzfrac
0.63984
Strain Energy
22.06
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
376.138
Molecular Sasa
561.317
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9111
Shadow Ylength
11.5732
Shadow Zlength
5.35993
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
Molecular Savol
494.547
Molecule Weight
376.41
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.47885
Admet Solubility
-1.9
Canonical Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Herb Alias Names
riboflavinvitamin B283-88-5RiboflavineLactoflavinVitamin G(-)-riboflavinLactoflavineRiboflavinum
Minimized Energy
5.54
Molecular Weight
376.140
Molecular Volume
296.35
Molecular Weight
1356.4 g/mol376.36376.364
Molecule Formula
C17H20N4O6|C63H88 CoN14O14P
Num Macro Chains
0
Molecular Formula
C17H20N4O6
Molecular Formula
C17H20N4O6C63H88CoN14O14P
Molecular Formula
C17H20N4O6
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1808.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
240.929
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.813
Admet Ext Hepatotoxic
-23.825
Admet Unknown Alog P98
0
Molecular Surface Area
371.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
155.05
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.429
Admet Ext Ppb Applicability#Md
14.9093
Fda Maximum Daily Dose (Fdamdd)
0.682
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
22.7108
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.416
Admet Ext Hepatotoxic Applicability#Md
11.4241
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001476
Quantitative Estimate Of Drug Likeness（Qed）
0.328