ITCMDBv1
IngredientID 2114

2-methoxy-obtusifolin

C17H14O5

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2114
Core Entity Id
5539
Source Entity Count
1
Preferred Name
2-methoxy-obtusifolin
Name En
Pubchem Id
5319478
Smiles Canonical
CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O
Molecular Formula
C17H14O5
Molecular Weight
298.2940
Inchikey
LPMLREFNXDLTSN-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3
Isomeric Smiles
CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O
Cas Id
Ob Score
24.6150
Mol Logp
2.4932
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.7870
Polar Surface Area
72.8300
Molecular Volume
243.5200
Alogp
3.0190

Names

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

Name
2-Methoxy-Obtusifolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methoxy-obtusifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methoxy-obtusifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methoxy-obtusifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-Dimethoxy-3-methyl-8-hydroxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-methoxy-obtusifolin
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-1,2-dimethoxy-3-methyl-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
82868-99-3
Role
alias
Source
HERB_v2
Preferred
No
Name
82868-99-3
Role
alias
Source
TCMBank
Preferred
No
Name
82868-99-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 8-hydroxy-1,2-dimethoxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 8-hydroxy-1,2-dimethoxy-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 8-hydroxy-1,2-dimethoxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSY5J
Role
alias
Source
TCMBank
Preferred
No
Name
AK593054
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030561357
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3D5745
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80415754
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80415754
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80415754
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3
Role
alias
Source
itcmdb_public
Preferred
No
Name
LPMLREFNXDLTSN-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
LPMLREFNXDLTSN-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
LPMLREFNXDLTSN-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3257870
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3257870
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3257870
Role
alias
Source
itcmdb_public
Preferred
No
Name
萱草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Dayli ly
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2-Dimethoxy-3-methyl-8-hydroxy-9,10-anthraquinone8-hydroxy-1,2-dimethoxy-3-methyl-9,10-anthraquinone8-hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione82868-99-39,10-Anthracenedione, 8-hydroxy-1,2-dimethoxy-3-methyl-AC1NSY5JAK593054AKOS030561357CTK3D5745DTXSID80415754InChI=1/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3LPMLREFNXDLTSN-UHFFFAOYSA-SCHEMBL3257870萱草根XUAN CAO GENOrange Dayli ly

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005921
Npass
NPC85948
Tcmid
14039
Tcmsp
MOL013340
Sym Map
SMIT01204
Pub Chem
5319478
Tcmbank
TCMBANKIN018555TCMBANKIN056532
Itcmdb Generated
ITX-INGREDIENT-D00AEF92F092

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.55033
Jx
2.32562
Jy
2.42772
Bic
0.71006
Cic
0.90909
Phi
3.40668
Sic
0.79614
Log D
2.591
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
3.019
Chi 0
16.0161
Chi 1
10.5064
Chi 2
9.46602
In Ch I
InChI=1S/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3
Mol Wt
298.294
Pmi X
143.376
Energy
59.88
Sc 3 C
10
Sc 3 P
54
Smiles
CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O
Zagreb
120
Chi 3 C
1.62285
Chi 3 P
8.76969
Chi V 0
12.3896
Chi V 1
6.67796
Chi V 2
5.04046
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
2.60631
Mol Log P
2.493220000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.812
Chi 3 Ch
0
Dipole X
-2.85456
Dipole Y
-0.26216
Dipole Z
0.0516
Iac Mean
1.4366
In Ch Ikey
LPMLREFNXDLTSN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.61524.61500924.61500906
Suppress
0
Tcm Name
萱草根
Admet Bbb
-0.38
Chi V 3 C
0.68234
Chi V 3 P
3.81571
Es Sum D O
25.451
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
4
Hbd Count
1
Iac Total
51.7178
Jurs Rasa
0.75986
Jurs Rncg
0.19276
Jurs Rncs
7.47677
Jurs Rpcg
0.20127
Jurs Rpcs
1.60425
Jurs Rpsa
0.24013
Jurs Sasa
454.216
Jurs Tasa
345.141
Jurs Tpsa
109.075
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.6467
Shadow Xz
39.623
Shadow Yz
27.1109
Shadow Nu
3.56408
Tcm Name2
XUAN CAO GEN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5446.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.86703
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
9.969
Es Sum Ss O
10.593
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5912
Kappa 2 Am
5.13647
Kappa 3 Am
1.94691
Num Hdonors
1
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
2
Es Count T N
0
Es Sum Aa Ch
6.068
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.687
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.762
Es Sum S Ch3
4.657
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-113.181
Jurs Dpsa 3
53.6297
Jurs Fnsa 1
0.62458
Jurs Fnsa 2
-1.16686
Jurs Fnsa 3
-0.09342
Jurs Fpsa 1
0.37541
Jurs Fpsa 2
0.37189
Jurs Fpsa 3
0.02466
Jurs Pnsa 1
283.698
Jurs Pnsa 2
-530.005
Jurs Pnsa 3
-42.4285
Jurs Ppsa 1
170.518
Jurs Ppsa 3
11.2012
Jurs Wnsa 1
128.86
Jurs Wnsa 2
-240.736
Jurs Wnsa 3
-19.2717
Jurs Wpsa 1
77.4517
Jurs Wpsa 3
5.08777
Num Pi Bonds
0
Tcm Name En
Orange Dayli ly
Admet Psa 2 D
73.277
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
1
Es Count Ss O
2
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
1
Admet Alog P98
3.019
Admet Ext Ppb
-4.95382
Drug Likeness
0.787
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
3
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
14
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
3.1049
Shadow Xyfrac
0.68375
Shadow Xzfrac
0.81259
Shadow Yzfrac
0.78051
Strain Energy
31.53
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
298.084
Molecular Sasa
473.844
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1829
Shadow Ylength
9.39078
Shadow Zlength
3.6988
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O
Molecular Savol
421.281
Molecule Weight
298.31
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.82408
Admet Solubility
-4.26
Canonical Smiles
CC1=CC2=C(C(=C1OC)OC)C(=O)C3=C(C2=O)C=CC=C3O
Herb Alias Names
8-hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione82868-99-3SCHEMBL3257870LPMLREFNXDLTSN-UHFFFAOYSA-9,10-Anthracenedione, 8-hydroxy-1,2-dimethoxy-3-methyl-DTXSID80415754InChI=1/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3
Minimized Energy
28.35
Molecular Volume
243.52
Molecular Weight
298.29 g/mol
Molecule Formula
C17H14O5
Num Macro Chains
0
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.346
Admet Ext Hepatotoxic
5.95717
Admet Unknown Alog P98
0
Molecular Surface Area
298.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.248
Admet Ext Ppb Applicability#Md
10.6227
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8022
Admet Ext Ppb Applicability#Mdpvalue
0.679108
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
11.2655
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000485
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002575