ITCMDBv1
IngredientID 8474

7-methoxy-8-(1'-methoxy-2'-hydroxy-3'-methyl-3'-butenyl)coumarin

C16H18O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8474
Core Entity Id
12588
Source Entity Count
1
Preferred Name
7-methoxy-8-(1'-methoxy-2'-hydroxy-3'-methyl-3'-butenyl)coumarin
Name En
Pubchem Id
10493702
Smiles Canonical
C=C(C)[C@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12
Molecular Formula
C16H18O5
Molecular Weight
290.3150
Inchikey
ADODTNKKUQGPNW-BQYQJAHWSA-N
Inchi
InChI=1S/C16H18O5/c1-16(2,18)8-7-11-13(20-4)9-12(19-3)10-5-6-14(17)21-15(10)11/h5-9,18H,1-4H3/b8-7+
Isomeric Smiles
CC(C)(/C=C/C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O
Cas Id
Ob Score
Mol Logp
2.5943
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.8760
Polar Surface Area
64.9900
Molecular Volume
244.2100
Alogp
2.2680

Names

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

Name
7-Methoxy-8-(1'-methoxy-2'-hydroxy-3'-methyl-3'-butenyl)coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Methoxy-8-(1'-methoxy-2'-hydroxy-3'-methyl-3'-butenyl)coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methoxy-8-(1'-methoxy-2'-hydroxy-3'-methyl-3'-butenyl)coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-8-(1'-methoxy-2'-hydroxy-3'-methyl-3'-butenyl)coumarin
Role
preferred
Source
itcmdb_public
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

Aliases

Additional names normalized into the restored final schema.

九里香JIU LI XIANGCommon Jasminorange

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013322
Tcmid
31559
Pub Chem
10493702
Tcmbank
TCMBANKIN046137
Etcm Ingredient
7-Methoxy-8-(1'-methoxy-2'-hydroxy-3'-methyl-3'-butenyl)coumarin
Itcmdb Generated
ITX-INGREDIENT-9CF00392B61F

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.01136
Jx
2.51156
Jy
2.65483
Bic
0.83442
Cic
0.38095
Phi
4.69465
Sic
0.91326
Log D
2.268
Sc 0
21
Sc 1
22
Sc 2
31
Alog P
2.268
Chi 0
15.5685
Chi 1
9.9896
Chi 2
8.84042
In Ch I
InChI=1S/C16H18O5/c1-16(2,18)8-7-11-13(20-4)9-12(19-3)10-5-6-14(17)21-15(10)11/h5-9,18H,1-4H3/b8-7+
Mol Wt
290.315
Pmi X
165.061
Energy
34.03
Sc 3 C
8
Sc 3 P
42
Smiles
c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@@]([H])(OC([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])O[H])c1OC([H])([H])[H]
Zagreb
106
Chi 3 C
1.53106
Chi 3 P
7.47433
Chi V 0
12.2514
Chi V 1
6.46249
Chi V 2
4.80177
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
3.67346
Mol Log P
2.594300000000002
Sc 3 Ch
0
Alog P Mr
78.731
Chi 3 Ch
0
Dipole X
4.48891
Dipole Y
4.79289
Dipole Z
-0.56122
Iac Mean
1.42211
In Ch Ikey
ADODTNKKUQGPNW-BQYQJAHWSA-N
Is Chiral
0
Tcm Name
九里香
Admet Bbb
-0.48
Chi V 3 C
0.66027
Chi V 3 P
3.3382
Es Sum D O
11.521
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
4
Hbd Count
1
Iac Total
55.4624
Jurs Rasa
0.78453
Jurs Rncg
0.19702
Jurs Rncs
4.89772
Jurs Rpcg
0.34617
Jurs Rpcs
3.00998
Jurs Rpsa
0.21546
Jurs Sasa
467.022
Jurs Tasa
366.395
Jurs Tpsa
100.626
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
79.4819
Shadow Xz
43.0376
Shadow Yz
36.398
Shadow Nu
2.34836
Tcm Name2
JIU LI XIANG
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5425.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
6.59069
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
10.288
Es Sum Ss O
16.011
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.596
Kappa 2 Am
6.32133
Kappa 3 Am
2.95942
Num Hdonors
1
Num Chains
6
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
3.523
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.032
Es Sum Aas N
0
Es Sum D Ch2
3.739
Es Sum Dds N
0
Es Sum Ds Ch
2.999
Es Sum Dss C
0.065
Es Sum S Ch3
4.672
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-99.9018
Jurs Dpsa 3
49.1415
Jurs Fnsa 1
0.60695
Jurs Fnsa 2
-1.18807
Jurs Fnsa 3
-0.08431
Jurs Fpsa 1
0.39304
Jurs Fpsa 2
0.32978
Jurs Fpsa 3
0.02091
Jurs Pnsa 1
283.462
Jurs Pnsa 2
-554.851
Jurs Pnsa 3
-39.3726
Jurs Ppsa 1
183.56
Jurs Ppsa 3
9.76885
Jurs Wnsa 1
132.383
Jurs Wnsa 2
-259.127
Jurs Wnsa 3
-18.3879
Jurs Wpsa 1
85.7264
Jurs Wpsa 3
4.56226
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
64.906
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.689
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
2.268
Admet Ext Ppb
-0.012334
Drug Likeness
0.876
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
1
Es Count Dds N
0
Es Count Ds Ch
2
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
18
Num Ring Bonds
11
Organic Count
21
Rad Of Gyration
2.79022
Shadow Xyfrac
0.62869
Shadow Xzfrac
0.64726
Shadow Yzfrac
0.6761
Strain Energy
24.29
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
290.115
Molecular Sasa
484.979
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4958
Shadow Ylength
10.1172
Shadow Zlength
5.32107
Admet Bbb Level
2
Isomeric Smiles
CC(C)(/C=C/C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O
Molecular Savol
426.306
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.82086
Admet Solubility
-3.019
Canonical Smiles
CC(C)(C=CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O
Minimized Energy
9.74
Molecular Weight
290.120
Molecular Volume
244.21
Molecular Weight
290.311
Num Macro Chains
0
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.436
Admet Ext Hepatotoxic
-3.30238
Admet Unknown Alog P98
0
Molecular Surface Area
309.68
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2
Admet Ext Ppb Applicability#Md
13.884
Fda Maximum Daily Dose (Fdamdd)
0.207
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5762
Admet Ext Ppb Applicability#Mdpvalue
0.000175
Molecular Fractional Polar Surface Area
0.209
Admet Ext Hepatotoxic Applicability#Md
13.6995
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.676