ITCMDBv1
IngredientID 8477

7-methoxy-8-(2'-formyl-2'-methylpropyl)coumarin

C15H16O4

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8477
Core Entity Id
12591
Source Entity Count
1
Preferred Name
7-methoxy-8-(2'-formyl-2'-methylpropyl)coumarin
Name En
Pubchem Id
5319433
Smiles Canonical
CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O
Molecular Formula
C15H16O4
Molecular Weight
260.2890
Inchikey
VCYVDHAWDPDCKW-UHFFFAOYSA-N
Inchi
InChI=1S/C15H16O4/c1-15(2,9-16)8-11-12(18-3)6-4-10-5-7-13(17)19-14(10)11/h4-7,9H,8H2,1-3H3
Isomeric Smiles
CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O
Cas Id
Ob Score
Mol Logp
2.5692
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.6260
Polar Surface Area
52.6000
Molecular Volume
214.3700
Alogp
2.9050

Names

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

Name
7-Methoxy-8-(2'-Formyl-2'-Methylpropyl)Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Methoxy-8-(2'-formyl-2'-methylpropyl) coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Methoxy-8-(2'-formyl-2'-methylpropyl) coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methoxy-8-(2'-formyl-2'-methylpropyl)coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-methoxy-8-(2'-formyl-2'-methylpropyl)coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanal
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-8-(2'-formyl-2'-methylpropyl) coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-8-(2-formyl-2-methylpropyl)coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2,2-Dimethyl-3-oxopropyl)-7-methoxy-2H-1-benzopyran-2-one, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(2,2-Dimethyl-3-oxopropyl)-7-methoxy-2H-1-benzopyran-2-one, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174411
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174411
Role
alias
Source
HERB_v2
Preferred
No
Name
Citrusal
Role
alias
Source
HERB_v2
Preferred
No
Name
Citrusal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morphine Sulfate (anhydrous)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morphine Sulfate (anhydrous)
Role
alias
Source
HERB_v2
Preferred
No
Name
Morphine sulphate (anhydrous)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morphine sulphate (anhydrous)
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-8-(2'-formly-2'-methylpropyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-(2'-methyl-2'-formylpropyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-8-(2'-formly-2'-methylpropyl) coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Methoxy-8-(2'-Methyl-2'-formylpropyl)coumarin
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

7-Methoxy-8-(2'-formyl-2'-methylpropyl) coumarin九里香JIU LI XIANGCommon Jasminorange3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanal7-Methoxy-8-(2-formyl-2-methylpropyl)coumarin8-(2,2-Dimethyl-3-oxopropyl)-7-methoxy-2H-1-benzopyran-2-one, 9CICHEBI:174411CitrusalMorphine Sulfate (anhydrous)Morphine sulphate (anhydrous)7-methoxy-8-(2'-formly-2'-methylpropyl)coumarin7-methoxy-8-(2'-methyl-2'-formylpropyl)coumarin7-Methoxy-8-(2'-formly-2'-methylpropyl) coumarin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013327HBIN013326HBIN013331
Npass
NPC175076
Tcmid
139233154031569
Sym Map
SMIT21982
Pub Chem
5319433
Tcmbank
TCMBANKIN013535TCMBANKIN059111TCMBANKIN011312TCMBANKIN018928
Etcm Ingredient
7-Methoxy-8-(2'-formyl-2'-methylpropyl) coumarin7-Methoxy-8-(2'-formly-2'-methylpropyl) coumarin
Itcmdb Generated
ITX-INGREDIENT-2E32A65ADAB5ITX-INGREDIENT-55B733B47F06ITX-INGREDIENT-8EF8B45278E1ITX-INGREDIENT-DC6C35885844ITX-INGREDIENT-FE1460DFA2BBITX-INGREDIENT-78C1E604D60E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72161
Jx
2.45192
Jy
2.56205
Bic
0.79175
Cic
0.52631
Phi
3.6424
Sic
0.8761
Log D
2.905
Sc 0
19
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
2.905
Chi 0
14.0436
Chi 1
8.96465
Chi 2
8.47358
In Ch I
InChI=1S/C15H16O4/c1-15(2,9-16)8-11-12(18-3)6-4-10-5-7-13(17)19-14(10)11/h4-7,9H,8H2,1-3H3
Mol Wt
260.289
Pmi X
117.987
Energy
28.52
Sc 3 C
9
Sc 3 P
36
Smiles
CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O
Zagreb
98
Chi 3 C
2.10128
Chi 3 P
6.64375
Chi V 0
11.2269
Chi V 1
6.02759
Chi V 2
5.20236
Kappa 1
15.39
Kappa 2
6.18549
Kappa 3
3.55555
Mol Log P
2.5692
Sc 3 Ch
0
Version
v2
Alog P Mr
72.145
Chi 3 Ch
0
Dipole X
2.67834
Dipole Y
4.39863
Dipole Z
-0.41993
Iac Mean
1.39775
In Ch Ikey
VCYVDHAWDPDCKW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香
Admet Bbb
-0.086
Chi V 3 C
1.38026
Chi V 3 P
3.02094
Es Sum D O
22.493
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
4
Hbd Count
0
Iac Total
48.9215
Jurs Rasa
0.75281
Jurs Rncg
0.24407
Jurs Rncs
0.15691
Jurs Rpcg
0.41829
Jurs Rpcs
3.8391
Jurs Rpsa
0.24718
Jurs Sasa
426.384
Jurs Tasa
320.988
Jurs Tpsa
105.395
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
70.253
Shadow Xz
39.9845
Shadow Yz
33.1928
Shadow Nu
1.9493
Tcm Name2
JIU LI XIANG
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2007_3d_all/13930.mol2
Reference
11, 1295
Chi V 3 Ch
0
Dipole Mag
5.16699
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
10.579
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.647
Kappa 2 Am
5.07111
Kappa 3 Am
2.80085
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.645
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.671
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.979
Es Sum Dss C
-0.412
Es Sum S Ch3
5.22
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.933
Jurs Dpsa 3
44.6134
Jurs Fnsa 1
0.66409
Jurs Fnsa 2
-0.94946
Jurs Fnsa 3
-0.08295
Jurs Fpsa 1
0.3359
Jurs Fpsa 2
0.23325
Jurs Fpsa 3
0.02169
Jurs Pnsa 1
283.159
Jurs Pnsa 2
-404.831
Jurs Pnsa 3
-35.3645
Jurs Ppsa 1
143.225
Jurs Ppsa 3
9.24893
Jurs Wnsa 1
120.734
Jurs Wnsa 2
-172.613
Jurs Wnsa 3
-15.0788
Jurs Wpsa 1
61.0688
Jurs Wpsa 3
3.94359
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
52.461
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.448
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.546
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.905
Admet Ext Ppb
0.829394
Drug Likeness
0.626
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
3
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
19
Rad Of Gyration
2.69384
Shadow Xyfrac
0.65223
Shadow Xzfrac
0.58793
Shadow Yzfrac
0.6007
Strain Energy
23.56
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
260.105
Molecular Sasa
449.439
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5139
Shadow Ylength
9.35483
Shadow Zlength
5.90667
Admet Bbb Level
2
Isomeric Smiles
CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O
Molecular Savol
396.798
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.75743
Admet Solubility
-3.943
Canonical Smiles
CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O
Herb Alias Names
CitrusalMorphine Sulfate (anhydrous)Morphine sulphate (anhydrous)3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanal7-Methoxy-8-(2-formyl-2-methylpropyl)coumarin3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal8-(2,2-Dimethyl-3-oxopropyl)-7-methoxy-2H-1-benzopyran-2-one, 9CICHEBI:1744117-Methoxy-8-(2'-formyl-2'-methylpropyl) coumarin
Minimized Energy
4.96
Molecular Weight
262.120
Molecular Volume
214.37
Molecular Weight
260.28 g/mol
Num Macro Chains
0
Molecular Formula
C15H18O4
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.841
Admet Ext Hepatotoxic
-2.77151
Admet Unknown Alog P98
0
Molecular Surface Area
283.84
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
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
11.134
Fda Maximum Daily Dose (Fdamdd)
0.126
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6798
Admet Ext Ppb Applicability#Mdpvalue
0.417595
Molecular Fractional Polar Surface Area
0.185
Admet Ext Hepatotoxic Applicability#Md
10.8988
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00851
Quantitative Estimate Of Drug Likeness（Qed）
0.474