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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7068
- Core Entity Id
- 11037
- Source Entity Count
- 1
- Preferred Name
- 5-methoxy-6,7-methylenedioxyflavone
- Name En
- Pubchem Id
- 189609
- Smiles Canonical
- COC1=C2C(=CC3=C1OCO3)OC(=CC2=O)C4=CC=CC=C4
- Molecular Formula
- C17H12O5
- Molecular Weight
- 296.2780
- Inchikey
- NGLORVNWTNPBMU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H12O5/c1-19-17-15-11(18)7-12(10-5-3-2-4-6-10)22-13(15)8-14-16(17)21-9-20-14/h2-8H,9H2,1H3
- Isomeric Smiles
- COC1=C2C(=CC3=C1OCO3)OC(=CC2=O)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 3.1973
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7270
- Polar Surface Area
- 53.9900
- Molecular Volume
- 214.7100
- Alogp
- 2.8880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-methoxy-6,7-methylenedioxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methoxy-6,7-methylenedioxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxy-6,7-methylenedioxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
119120-32-0
Role
alias
Source
HERB_v2
Preferred
No
Name
119120-32-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-6-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-6-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methoxy-6-phenyl-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxy-6-phenyl-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methoxy-6-phenyl-8H-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-methoxy-6-phenyl-8H-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186675
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186675
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL186478
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL186478
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50152321
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50152321
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111101
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111101
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL974544
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL974544
Role
alias
Source
itcmdb_public
Preferred
No
Name
鱼蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DockIeaved Knotweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
119120-32-08H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-6-phenyl-9-Methoxy-6-phenyl-[1,3]dioxolo[4,5-g]chromen-8-one9-methoxy-6-phenyl-8H-[1,3]dioxolo[4,5-g]chromen-8-oneCHEBI:186675CHEMBL186478DTXSID50152321LMPK12111101SCHEMBL974544鱼蓼YU LIAODockIeaved Knotweed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011737
Npass
NPC292460
Tcmid
14010
Pub Chem
189609
Tcmbank
TCMBANKIN003320TCMBANKIN051384
Itcmdb Generated
ITX-INGREDIENT-BB5F9F6421E8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
1.76977
Jy
1.87358
Bic
0.7691
Cic
0.57976
Phi
3.12921
Sic
0.86999
Log D
2.888
Sc 0
22
Sc 1
25
Sc 2
36
Alog P
2.888
Chi 0
15.1041
Chi 1
10.7752
Chi 2
9.60693
In Ch I
InChI=1S/C17H12O5/c1-19-17-15-11(18)7-12(10-5-3-2-4-6-10)22-13(15)8-14-16(17)21-9-20-14/h2-8H,9H2,1H3
Mol Wt
296.278
Pmi X
113.863
Energy
52.52
Sc 3 C
8
Sc 3 P
52
Smiles
COC1=C2C(=CC3=C1OCO3)OC(=CC2=O)C4=CC=CC=C4
Zagreb
122
Chi 3 C
1.28564
Chi 3 P
8.63703
Chi V 0
11.7898
Chi V 1
6.77572
Chi V 2
4.85766
Kappa 1
15.5232
Kappa 2
6.48148
Kappa 3
2.81065
Mol Log P
3.197300000000001
Sc 3 Ch
0
Alog P Mr
79.276
Chi 3 Ch
0
Dipole X
2.50222
Dipole Y
-4.25757
Dipole Z
-0.00045
Iac Mean
1.43699
In Ch Ikey
NGLORVNWTNPBMU-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鱼蓼
Admet Bbb
-0.1
Chi V 3 C
0.48359
Chi V 3 P
3.57429
Es Sum D O
12.516
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
5
Hbd Count
0
Iac Total
48.8577
Jurs Rasa
0.80447
Jurs Rncg
0.1856
Jurs Rncs
1.67051
Jurs Rpcg
0.18023
Jurs Rpcs
1.34951
Jurs Rpsa
0.19552
Jurs Sasa
454.844
Jurs Tasa
365.912
Jurs Tpsa
88.9313
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
81.6325
Shadow Xz
40.7677
Shadow Yz
22.3299
Shadow Nu
4.21449
Tcm Name2
YU LIAO
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5437.mol2
Reference
1436
Chi V 3 Ch
0
Dipole Mag
4.93841
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
21.953
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3597
Kappa 2 Am
5.15303
Kappa 3 Am
2.11531
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.11
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.891
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.46
Es Sum Dss C
0.314
Es Sum S Ch3
1.487
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-35.554
Jurs Dpsa 3
53.0413
Jurs Fnsa 1
0.53908
Jurs Fnsa 2
-1.0039
Jurs Fnsa 3
-0.08028
Jurs Fpsa 1
0.46091
Jurs Fpsa 2
0.49456
Jurs Fpsa 3
0.03633
Jurs Pnsa 1
245.199
Jurs Pnsa 2
-456.615
Jurs Pnsa 3
-36.5136
Jurs Ppsa 1
209.645
Jurs Ppsa 3
16.5278
Jurs Wnsa 1
111.527
Jurs Wnsa 2
-207.688
Jurs Wnsa 3
-16.608
Jurs Wpsa 1
95.3555
Jurs Wpsa 3
7.51755
Num Pi Bonds
0
Tcm Name En
DockIeaved Knotweed
Admet Psa 2 D
53.021
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.098
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
2.888
Admet Ext Ppb
5.82264
Drug Likeness
0.727
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
1
Num Hydrogens
12
Num Ring Bonds
21
Organic Count
22
Rad Of Gyration
3.6107
Shadow Xyfrac
0.68154
Shadow Xzfrac
0.83641
Shadow Yzfrac
0.78571
Strain Energy
40.46
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
296.068
Molecular Sasa
474.175
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3324
Shadow Ylength
8.35696
Shadow Zlength
3.40073
Admet Bbb Level
2
Isomeric Smiles
COC1=C2C(=CC3=C1OCO3)OC(=CC2=O)C4=CC=CC=C4
Molecular Savol
422.553
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.53699
Admet Solubility
-4.496
Canonical Smiles
COC1=C2C(=CC3=C1OCO3)OC(=CC2=O)C4=CC=CC=C4
Herb Alias Names
119120-32-09-methoxy-6-phenyl-8H-[1,3]dioxolo[4,5-g]chromen-8-one8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-6-phenyl-9-Methoxy-6-phenyl-[1,3]dioxolo[4,5-g]chromen-8-oneSCHEMBL974544CHEMBL186478DTXSID50152321CHEBI:186675LMPK12111101
Minimized Energy
12.06
Molecular Volume
214.71
Molecular Weight
296.27 g/mol
Num Macro Chains
0
Molecular Formula
C17H12O5
Molecular Formula
C17H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.135
Admet Ext Hepatotoxic
1.37353
Admet Unknown Alog P98
0
Molecular Surface Area
273.58
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
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.142
Admet Ext Ppb Applicability#Md
9.65498
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1532
Admet Ext Ppb Applicability#Mdpvalue
0.963043
Molecular Fractional Polar Surface Area
0.197
Admet Ext Hepatotoxic Applicability#Md
9.86359
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002112
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.119622