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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7740
- Core Entity Id
- 11783
- Source Entity Count
- 1
- Preferred Name
- 6-methoxy-7,8-methylenedioxy coumarin
- Name En
- Pubchem Id
- 5319474
- Smiles Canonical
- COC1=C2C(=C3C(=C1)C=CC(=O)O3)OCO2
- Molecular Formula
- C11H8O5
- Molecular Weight
- 220.1800
- Inchikey
- GHIKZCCKJTXOGO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3
- Isomeric Smiles
- COC1=C2C(=C3C(=C1)C=CC(=O)O3)OCO2
- Cas Id
- Ob Score
- 28.6110
- Mol Logp
- 1.5303
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6820
- Polar Surface Area
- 53.9900
- Molecular Volume
- 156.4000
- Alogp
- 1.6510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Methoxy-7,8-Methylenedioxy Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Methoxy-7,8-methylenedioxy coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Methoxy-7,8-methylenedioxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-methoxy-7,8-methylenedioxy coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-methoxy-7,8-methylenedioxy coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
北艾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI AI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mugwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
28843-40-5
Role
alias
Source
HERB_v2
Preferred
No
Name
28843-40-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-8H-1,3-dioxolo[4,5-h][1]benzopyran-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-8H-1,3-dioxolo[4,5-h][1]benzopyran-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-8H-[1,3]dioxolo[4,5-h]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-8H-[1,3]dioxolo[4,5-h]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-[1,3]dioxolo[4,5-h]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-[1,3]dioxolo[4,5-h]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-7,8-methylenedioxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-7,8-methylenedioxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Methylenedioxy-6-methoxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Methylenedioxy-6-methoxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one, 4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one, 4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178386
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:178386
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20415753
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20415753
Role
alias
Source
HERB_v2
Preferred
No
Name
Dracunculin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dracunculin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-8-pyrano[5,6-g][1,3]benzodioxolone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxypyrano[5,6-g][1,3]benzodioxol-8-one
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-Methoxy-7,8-methylenedioxycoumarin北艾BEI AIMugwort28843-40-54-Methoxy-8H-1,3-dioxolo[4,5-h][1]benzopyran-8-one4-methoxy-8H-[1,3]dioxolo[4,5-h]chromen-8-one4-methoxy-[1,3]dioxolo[4,5-h]chromen-8-one7,8-Methylenedioxy-6-methoxycoumarin8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one, 4-methoxy-CHEBI:178386DTXSID20415753Dracunculin4-methoxy-8-pyrano[5,6-g][1,3]benzodioxolone4-methoxypyrano[5,6-g][1,3]benzodioxol-8-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012510
Npass
NPC250543
Tcmid
1400631568
Tcmsp
MOL005718
Sym Map
SMIT07439
Pub Chem
5319474
Tcmbank
TCMBANKIN035116TCMBANKIN047380
Etcm Ingredient
6-Methoxy-7,8-methylenedioxy coumarin
Itcmdb Generated
ITX-INGREDIENT-06AB86EFCC9DITX-INGREDIENT-3B45C183DA33
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
2.11845
Jy
2.28094
Bic
0.76329
Cic
0.54718
Phi
2.11606
Sic
0.8632
Log D
1.651
Sc 0
16
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
1.651
Chi 0
11.121
Chi 1
7.79202
Chi 2
7.0048
In Ch I
InChI=1S/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3
Mol Wt
220.1799999999999
Pmi X
89.1438
Energy
35.53
Sc 3 C
6
Sc 3 P
37
Smiles
c12c(OC([H])([H])O1)c3c(C([H])=C([H])C(=O)O3)c([H])c2OC([H])([H])[H]
Zagreb
88
Chi 3 C
1.03025
Chi 3 P
6.22046
Chi V 0
8.48039
Chi V 1
4.69837
Chi V 2
3.31638
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
1.5303
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
53.853
Chi 3 Ch
0
Dipole X
0.76503
Dipole Y
2.07208
Dipole Z
0.00016
Iac Mean
1.51565
In Ch Ikey
GHIKZCCKJTXOGO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.61128.6114587
Suppress
0
Tcm Name
北艾
Admet Bbb
-0.483
Chi V 3 C
0.34346
Chi V 3 P
2.4131
Es Sum D O
11.143
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
5
Hbd Count
0
Iac Total
36.3757
Jurs Rasa
0.62157
Jurs Rncg
0.2207
Jurs Rncs
4.35117
Jurs Rpcg
0.2813
Jurs Rpcs
2.8536
Jurs Rpsa
0.37842
Jurs Sasa
364.87
Jurs Tasa
226.793
Jurs Tpsa
138.077
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
59.4177
Shadow Xz
29.2018
Shadow Yz
24.5539
Shadow Nu
3.11346
Tcm Name2
BEI AI
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/14013.mol2
Reference
1383
Chi V 3 Ch
0
Dipole Mag
2.2088
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
20.791
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.67869
Kappa 2 Am
3.4981
Kappa 3 Am
1.41766
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.741
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.589
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.009
Es Sum Dss C
-0.421
Es Sum S Ch3
1.543
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
11.9112
Jurs Dpsa 3
56.6886
Jurs Fnsa 1
0.48367
Jurs Fnsa 2
-0.7593
Jurs Fnsa 3
-0.10739
Jurs Fpsa 1
0.51632
Jurs Fpsa 2
0.53327
Jurs Fpsa 3
0.04797
Jurs Pnsa 1
176.479
Jurs Pnsa 2
-277.045
Jurs Pnsa 3
-39.1831
Jurs Ppsa 1
188.39
Jurs Ppsa 3
17.5055
Jurs Wnsa 1
64.3919
Jurs Wnsa 2
-101.085
Jurs Wnsa 3
-14.2967
Jurs Wpsa 1
68.738
Jurs Wpsa 3
6.38723
Num Pi Bonds
0
Tcm Name En
Mugwort
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
0.1
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
1.651
Admet Ext Ppb
-1.21185
Drug Likeness
0.682
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
8
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.51186
Shadow Xyfrac
0.62141
Shadow Xzfrac
0.81132
Shadow Yzfrac
0.79951
Strain Energy
26.17
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
220.037
Molecular Sasa
377.809
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.586
Shadow Ylength
9.03246
Shadow Zlength
3.40005
Admet Bbb Level
2
Isomeric Smiles
COC1=C2C(=C3C(=C1)C=CC(=O)O3)OCO2
Molecular Savol
337.264
Molecule Weight
220.19
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.70232
Admet Solubility
-3.039
Canonical Smiles
COC1=C2C(=C3C(=C1)C=CC(=O)O3)OCO2
Herb Alias Names
28843-40-5Dracunculin7,8-Methylenedioxy-6-methoxycoumarin4-methoxy-[1,3]dioxolo[4,5-h]chromen-8-one6-methoxy-7,8-methylenedioxycoumarin4-methoxy-8H-[1,3]dioxolo[4,5-h]chromen-8-one8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one, 4-methoxy-4-Methoxy-8H-1,3-dioxolo[4,5-h][1]benzopyran-8-oneDTXSID20415753CHEBI:178386
Minimized Energy
9.36
Molecular Weight
220.040
Molecular Volume
156.4
Molecular Weight
220.178
Num Macro Chains
0
Molecular Formula
C11H8O5
Molecular Formula
C11H8O5
Molecular Formula
C11H8O5
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.504
Admet Ext Hepatotoxic
-1.4984
Admet Unknown Alog P98
0
Molecular Surface Area
200.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.178
Admet Ext Ppb Applicability#Md
9.74658
Fda Maximum Daily Dose (Fdamdd)
0.092
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9026
Admet Ext Ppb Applicability#Mdpvalue
0.951463
Molecular Fractional Polar Surface Area
0.269
Admet Ext Hepatotoxic Applicability#Md
8.87924
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003633
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.518417
Quantitative Estimate Of Drug Likeness（Qed）
0.682