ITCMDBv1
IngredientID 8391

7-hydroxy-4-methoxy-5-methylcoumarin

C11H10O4

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Herb: 3Ingredient: 1Target: 4Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8391
Core Entity Id
12496
Source Entity Count
1
Preferred Name
7-hydroxy-4-methoxy-5-methylcoumarin
Name En
Pubchem Id
5318268
Smiles Canonical
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O
Molecular Formula
C11H10O4
Molecular Weight
206.1970
Inchikey
UMLNUFLSRYJZFA-UHFFFAOYSA-N
Inchi
InChI=1S/C11H10O4/c1-6-3-7(12)4-9-11(6)8(14-2)5-10(13)15-9/h3-5,12H,1-2H3
Isomeric Smiles
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O
Cas Id
Ob Score
Mol Logp
1.8156
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.7230
Polar Surface Area
55.7600
Molecular Volume
158.4600
Alogp
1.8310

Names

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

Name
7-Hydroxy-4-Methoxy-5-Methylcoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Hydroxy-4-methoxy-5-methylcoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-4-methoxy-5-methylcoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-4-methoxy-5-methylcoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-4-methoxy-5-methylcoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 7-hydroxy-4-methoxy-5-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-4-methoxy-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-4-methoxy-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-5-methyl-7-hydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-5-methyl-7-hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-5-methyl-7-hydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
41680-12-0
Role
alias
Source
HERB_v2
Preferred
No
Name
41680-12-0
Role
alias
Source
TCMBank
Preferred
No
Name
41680-12-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-4-methoxy-5-methylcoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-demethylsiderin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-demethylsiderin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-4-methoxy-5-methylchromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-4-methoxy-5-methylchromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-4-methoxy-5-methylchromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSWLW
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:145991
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:145991
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK1D3697
Role
alias
Source
TCMBank
Preferred
No
Name
DB-429118
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-429118
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20415738
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20415738
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20415738
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC13334513
Role
alias
Source
TCMBank
Preferred
No
Name
虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU ZHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Fleeceflower
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2H-1-Benzopyran-2-one, 7-hydroxy-4-methoxy-5-methyl-4-Methoxy-5-methyl-7-hydroxycoumarin41680-12-07-demethylsiderin7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one7-hydroxy-4-methoxy-5-methylchromen-2-oneAC1NSWLWCHEBI:145991CTK1D3697DB-429118DTXSID20415738ZINC13334513虎杖HU ZHANGJapanese Fleeceflower

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013234
Npass
NPC22697
Tcmid
10418
Sym Map
SMIT15877
Pub Chem
5318268
Tcmbank
TCMBANKIN030503TCMBANKIN054107
Etcm Ingredient
7-Hydroxy-4-methoxy-5-methylcoumarin
Itcmdb Generated
ITX-INGREDIENT-A837BF21B038ITX-INGREDIENT-0FC549FE3B0B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64022
Jx
2.54741
Jy
2.68977
Bic
0.82877
Cic
0.26666
Phi
2.39812
Sic
0.93174
Log D
1.135
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
1.831
Chi 0
10.9996
Chi 1
7.11339
Chi 2
6.63619
In Ch I
InChI=1S/C11H10O4/c1-6-3-7(12)4-9-11(6)8(14-2)5-10(13)15-9/h3-5,12H,1-2H3
Mol Wt
206.197
Pmi X
84.0887
Energy
23.7
Sc 3 C
6
Sc 3 P
30
Smiles
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O
Zagreb
78
Chi 3 C
1.25749
Chi 3 P
5.15961
Chi V 0
8.404
Chi V 1
4.4304
Chi V 2
3.26961
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
1.81562
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
54.733
Chi 3 Ch
0
Dipole X
-3.94116
Dipole Y
-2.65828
Dipole Z
0.00104
Iac Mean
1.47293
In Ch Ikey
UMLNUFLSRYJZFA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
虎杖
Admet Bbb
-0.474
Chi V 3 C
0.44733
Chi V 3 P
2.20991
Es Sum D O
11.157
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
3
Hbd Count
1
Iac Total
36.8234
Jurs Rasa
0.6121
Jurs Rncg
0.26781
Jurs Rncs
14.1755
Jurs Rpcg
0.43119
Jurs Rpcs
3.9575
Jurs Rpsa
0.38789
Jurs Sasa
360.651
Jurs Tasa
220.755
Jurs Tpsa
139.896
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
58.4399
Shadow Xz
29.2108
Shadow Yz
23.612
Shadow Nu
3.13258
Tcm Name2
HU ZHANG
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/4098.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.75385
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
9.362
Es Sum Ss O
10.057
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0423
Kappa 2 Am
3.58201
Kappa 3 Am
1.70007
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.983
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.897
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.284
Es Sum Dss C
-0.039
Es Sum S Ch3
3.296
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-126.371
Jurs Dpsa 3
51.5961
Jurs Fnsa 1
0.67519
Jurs Fnsa 2
-0.90967
Jurs Fnsa 3
-0.1203
Jurs Fpsa 1
0.3248
Jurs Fpsa 2
0.22077
Jurs Fpsa 3
0.02276
Jurs Pnsa 1
243.511
Jurs Pnsa 2
-328.071
Jurs Pnsa 3
-43.386
Jurs Ppsa 1
117.14
Jurs Ppsa 3
8.21013
Jurs Wnsa 1
87.8226
Jurs Wnsa 2
-118.319
Jurs Wnsa 3
-15.6472
Jurs Wpsa 1
42.2468
Jurs Wpsa 3
2.96099
Num Pi Bonds
0
Tcm Name En
Japanese Fleeceflower
Admet Psa 2 D
55.976
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
4
Num H Donors
1
Admet Alog P98
1.831
Admet Ext Ppb
-5.61093
Drug Likeness
0.723
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
1
Es Count Dss C
2
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.18943
Shadow Xyfrac
0.63047
Shadow Xzfrac
0.80658
Shadow Yzfrac
0.79797
Strain Energy
21.87
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
206.058
Molecular Sasa
371.203
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6512
Shadow Ylength
8.70253
Shadow Zlength
3.40012
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O
Molecular Savol
329.061
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.22703
Admet Solubility
-2.595
Canonical Smiles
CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O
Herb Alias Names
41680-12-07-hydroxy-4-methoxy-5-methylchromen-2-one2H-1-Benzopyran-2-one, 7-hydroxy-4-methoxy-5-methyl-7-demethylsiderin7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one4-Methoxy-5-methyl-7-hydroxycoumarinDTXSID20415738CHEBI:145991DB-429118
Minimized Energy
1.83
Molecular Weight
206.060
Molecular Volume
158.46
Molecular Weight
206.19 g/mol
Molecule Formula
C11H10O4
Num Macro Chains
0
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.944
Admet Ext Hepatotoxic
-0.071438
Admet Unknown Alog P98
0
Molecular Surface Area
207.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
10.8691
Fda Maximum Daily Dose (Fdamdd)
0.548
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5351
Admet Ext Ppb Applicability#Mdpvalue
0.555188
Molecular Fractional Polar Surface Area
0.268
Admet Ext Hepatotoxic Applicability#Md
11.3554
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000007
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001883
Quantitative Estimate Of Drug Likeness（Qed）
0.723