Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27938
- Core Entity Id
- 34239
- Source Entity Count
- 1
- Preferred Name
- Nor-rubrofusarin
- Name En
- Pubchem Id
- 135453893
- Smiles Canonical
- CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O
- Molecular Formula
- C14H10O5
- Molecular Weight
- 258.2290
- Inchikey
- ZJCMSTGEFBOMJO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,16-18H,1H3
- Isomeric Smiles
- CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O
- Cas Id
- Ob Score
- 22.0760
- Mol Logp
- 2.3714
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5380
- Polar Surface Area
- 86.9900
- Molecular Volume
- 219.1700
- Alogp
- 2.0840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nor-Rubrofusarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nor-rubrofusarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nor-rubrofusarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norrubrofusarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nor-rubrofusarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3566-98-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3566-98-1
Role
alias
Source
TCMBank
Preferred
No
Name
3566-98-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,8-TRIHYDROXY-2-METHYL-4H-BENZO[G]CHROMEN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,8-TRIHYDROXY-2-METHYL-4H-BENZO[G]CHROMEN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,8-TRIHYDROXY-2-METHYL-4H-BENZO[G]CHROMEN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,8-trihydroxy-2-methylbenzo[g]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,8-trihydroxy-2-methylbenzo[g]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,8-trihydroxy-2-methylbenzo[g]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSZ79
Role
alias
Source
TCMBank
Preferred
No
Name
C17671
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:168361
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168361
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81264
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81264
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81264
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK8I3906
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID701209153
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701209153
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norrubrofusarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norrubrofusarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Norrubrofusarin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1673012
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1673012
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1673012
Role
alias
Source
itcmdb_public
Preferred
No
Name
决明子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE MING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle Senna Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Norrubrofusarin3566-98-15,6,8-TRIHYDROXY-2-METHYL-4H-BENZO[G]CHROMEN-4-ONE5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one5,6,8-trihydroxy-2-methylbenzo[g]chromen-4-oneAC1NSZ79C17671CHEBI:168361CHEBI:81264CTK8I3906DTXSID701209153SCHEMBL1673012决明子JUE MING ZISickle Senna Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037379
Tcmid
15782
Tcmsp
MOL006483
Sym Map
SMIT00642
Pub Chem
135453893
Tcmbank
TCMBANKIN048360TCMBANKIN052274
Etcm Ingredient
Norrubrofusarin
Itcmdb Generated
ITX-INGREDIENT-E0CF93D6384EITX-INGREDIENT-4437E69C12C4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
2.34916
Jy
2.45095
Bic
0.77005
Cic
0.52631
Phi
2.5117
Sic
0.8761
Log D
2.054
Sc 0
19
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
2.084
Chi 0
13.7317
Chi 1
8.96923
Chi 2
8.87739
In Ch I
InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,16-18H,1H3
Mol Wt
258.229
Pmi X
98.3211
Energy
104.19
Sc 3 C
9
Sc 3 P
44
Smiles
CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O
Zagreb
106
37 Flag
37
Chi 3 C
1.79676
Chi 3 P
7.18107
Chi V 0
9.96753
Chi V 1
5.59259
Chi V 2
4.38261
C Count
14
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.38016
Mol Log P
2.371420000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.714
Chi 3 Ch
0
Dipole X
-6.21472
Dipole Y
-1.51354
Dipole Z
0.00079
Iac Mean
1.47412
In Ch Ikey
ZJCMSTGEFBOMJO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.07622.0764887322.076489
Suppress
0
Tcm Name
决明子
Admet Bbb
-0.913
Chi V 3 C
0.63902
Chi V 3 P
2.9911
Es Sum D O
11.891
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
42.7495
Jurs Rasa
0.58312
Jurs Rncg
0.20552
Jurs Rncs
10.7464
Jurs Rpcg
0.25986
Jurs Rpcs
2.00848
Jurs Rpsa
0.41687
Jurs Sasa
403.01
Jurs Tasa
235.005
Jurs Tpsa
168.005
Num Atoms
20
Num Bonds
21
Num Rings
3
Shadow Xy
70.1135
Shadow Xz
36.2882
Shadow Yz
20.1784
Shadow Nu
3.80183
Tcm Name2
JUE MING ZI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/决明子/小决明/structure/nor-rubrofusarin.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.39636
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
29.386
Es Sum Ss O
5.387
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0081
Kappa 2 Am
3.97419
Kappa 3 Am
1.76378
Num Hdonors
3
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
1
Es Count T N
0
Es Sum Aa Ch
3.97
Es Sum Aa Nh
0
Es Sum Aaa C
0.497
Es Sum Aas C
-0.564
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.269
Es Sum Dss C
0.033
Es Sum S Ch3
1.626
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-243.12
Jurs Dpsa 3
65.0884
Jurs Fnsa 1
0.80162
Jurs Fnsa 2
-1.40727
Jurs Fnsa 3
-0.14809
Jurs Fpsa 1
0.19837
Jurs Fpsa 2
0.14727
Jurs Fpsa 3
0.01341
Jurs Pnsa 1
323.065
Jurs Pnsa 2
-567.142
Jurs Pnsa 3
-59.6816
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
5.4068
Jurs Wnsa 1
130.198
Jurs Wnsa 2
-228.564
Jurs Wnsa 3
-24.0523
Jurs Wpsa 1
32.2187
Jurs Wpsa 3
2.17899
Num Pi Bonds
0
Tcm Name En
Sickle Senna Seed
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
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
5
Num H Donors
3
Admet Alog P98
2.084
Admet Ext Ppb
-3.19051
Drug Likeness
0.538
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
5
Num Fragments
2
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.8129
Shadow Xyfrac
0.71084
Shadow Xzfrac
0.82564
Shadow Yzfrac
0.77777
Strain Energy
105.96
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
258.053
Molecular Sasa
423.505
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9266
Shadow Ylength
7.63029
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O
Molecular Savol
381.167
Molecule Weight
258.24
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.76336
Admet Solubility
-2.84
Canonical Smiles
CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O
Herb Alias Names
Norrubrofusarin3566-98-15,6,8-trihydroxy-2-methylbenzo[g]chromen-4-one5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one5,6,8-TRIHYDROXY-2-METHYL-4H-BENZO[G]CHROMEN-4-ONESCHEMBL1673012CHEBI:81264CHEBI:168361DTXSID701209153
Minimized Energy
-1.77
Molecular Weight
258.050
Molecular Volume
219.17
Molecular Weight
258.23 g/mol
Molecule Formula
C14H10O5
Num Macro Chains
0
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.842
Admet Ext Hepatotoxic
3.11433
Admet Unknown Alog P98
0
Molecular Surface Area
287.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.368
Admet Ext Ppb Applicability#Md
12.224
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2256
Admet Ext Ppb Applicability#Mdpvalue
0.055793
Molecular Fractional Polar Surface Area
0.302
Admet Ext Hepatotoxic Applicability#Md
11.2582
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000178
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00264
Quantitative Estimate Of Drug Likeness（Qed）
0.538