ITCMDBv1
IngredientID 8476

7-methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methybutyl)coumarin

C17H22O5

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

Scalar fields from the final ingredient record.

Ingredient Id
8476
Core Entity Id
12590
Source Entity Count
1
Preferred Name
7-methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methybutyl)coumarin
Name En
Pubchem Id
86310823
Smiles Canonical
CCO[C@@H](Cc1c(OC)ccc2ccc(=O)oc12)C(C)(C)O
Molecular Formula
C17H22O5
Molecular Weight
306.3580
Inchikey
ZEJUDJOXRYEYKX-CQSZACIVSA-N
Inchi
InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3/t14-/m1/s1
Isomeric Smiles
CCOC(C)(C)[C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
Cas Id
Ob Score
40.3580
Mol Logp
2.5201
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
0.8310
Polar Surface Area
64.9900
Molecular Volume
257.5900
Alogp
2.4290

Names

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

Name
7-Methoxy-8-(2'-Ethoxy-3'-Hydroxy-3'-Methybutyl)Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methybutyl)coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methybutyl)coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methybutyl)coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methybutyl)coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
小叶九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Littleleaf Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(R)-YuehgesinC
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-YuehgesinC
Role
alias
Source
itcmdb_public
Preferred
No
Name
70849-84-2
Role
alias
Source
HERB_v2
Preferred
No
Name
70849-84-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-8-(2'-hydroxy-3'-ethoxy-3'-methylbutyl)coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

小叶九里香XIAO YE JIU LI XIANGLittleleaf Common Jasminorange(R)-YuehgesinC70849-84-27-Methoxy-8-(2'-hydroxy-3'-ethoxy-3'-methylbutyl)coumarin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013324
Npass
NPC130040
Tcmid
13916139513153831550
Tcmsp
MOL002556
Sym Map
SMIT04775
Pub Chem
86310823
Tcmbank
TCMBANKIN002259TCMBANKIN056523
Etcm Ingredient
7-Methoxy-8-(2'-ethoxy-3'-hydroxy-3'-methybutyl)coumarin7-Methoxy-8-(2'-hydroxy-3'-ethoxy-3'-methylbutyl)coumarin
Itcmdb Generated
ITX-INGREDIENT-0999756591C4ITX-INGREDIENT-6A70F8A487A8ITX-INGREDIENT-C2DB767BC6E9ITX-INGREDIENT-EF4262B860F3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.87966
Jx
2.34682
Jy
2.47395
Bic
0.80702
Cic
0.57976
Phi
5.13179
Sic
0.86999
Log D
2.429
Sc 0
22
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.429
Chi 0
16.3281
Chi 1
10.3627
Chi 2
9.83901
In Ch I
InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3/t14-/m1/s1
Mol Wt
306.358
Pmi X
182.428
Energy
27.91
Sc 3 C
10
Sc 3 P
41
Smiles
c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c(C([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[H])C(C([H])([H])[H])(O[H])C([H])([H])[H])c1OC([H])([H])[H]
Zagreb
112
Chi 3 C
2.40453
Chi 3 P
7.31692
Chi V 0
13.3812
Chi V 1
7.30168
Chi V 2
5.72093
Kappa 1
18.3403
Kappa 2
7.71349
Kappa 3
4.52111
Mol Log P
2.520100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.174
Chi 3 Ch
0
Dipole X
4.53121
Dipole Y
4.36829
Dipole Z
0.0022
Iac Mean
1.38661
In Ch Ikey
ZEJUDJOXRYEYKX-CQSZACIVSA-N
Is Chiral
0
Ob Score
40.35840.35803383
Suppress
0
Tcm Name
小叶九里香
Admet Bbb
-0.43
Chi V 3 C
1.1836
Chi V 3 P
3.61482
Es Sum D O
11.555
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
4
Hbd Count
0
Iac Total
61.011
Jurs Rasa
0.76524
Jurs Rncg
0.20598
Jurs Rncs
7.72476
Jurs Rpcg
0.37594
Jurs Rpcs
3.63205
Jurs Rpsa
0.23475
Jurs Sasa
493
Jurs Tasa
377.264
Jurs Tpsa
115.736
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
83.7759
Shadow Xz
46.0762
Shadow Yz
37.1583
Shadow Nu
2.30976
Tcm Name2
XIAO YE JIU LI XIANG
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5385.mol2
Reference
1292
Chi V 3 Ch
0
Dipole Mag
6.29395
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
10.301
Es Sum Ss O
16.403
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8339
Kappa 2 Am
6.70665
Kappa 3 Am
3.82553
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
3.658
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.607
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.095
Es Sum Dss C
-0.419
Es Sum S Ch3
6.826
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-189.16
Jurs Dpsa 3
50.7218
Jurs Fnsa 1
0.69184
Jurs Fnsa 2
-1.30228
Jurs Fnsa 3
-0.08615
Jurs Fpsa 1
0.30815
Jurs Fpsa 2
0.23808
Jurs Fpsa 3
0.01673
Jurs Pnsa 1
341.08
Jurs Pnsa 2
-642.019
Jurs Pnsa 3
-42.4706
Jurs Ppsa 1
151.92
Jurs Ppsa 3
8.25111
Jurs Wnsa 1
168.152
Jurs Wnsa 2
-316.515
Jurs Wnsa 3
-20.938
Jurs Wpsa 1
74.8965
Jurs Wpsa 3
4.06779
Num Pi Bonds
0
Tcm Name En
Littleleaf 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
0.857
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.443
Es Sum Sss Nh
0
Es Sum Ssss C
-1.03
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.429
Admet Ext Ppb
0.464629
Drug Likeness
0.831
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
2
Es Count Dss C
1
Es Count S Ch3
4
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
22
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
3.00073
Shadow Xyfrac
0.67281
Shadow Xzfrac
0.66462
Shadow Yzfrac
0.68928
Strain Energy
22.28
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
306.147
Molecular Sasa
512.785
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6542
Shadow Ylength
9.83986
Shadow Zlength
5.47857
Admet Bbb Level
2
Isomeric Smiles
CCOC(C)(C)[C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
Molecular Savol
447.031
Molecule Weight
306.39
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.08843
Admet Solubility
-3.122
Canonical Smiles
CCOC(C)(C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
Herb Alias Names
70849-84-2(R)-YuehgesinC(R)-Yuehgesin C
Minimized Energy
5.63
Molecular Weight
306.150
Molecular Volume
257.59
Molecular Weight
306.354
Num Macro Chains
0
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.776
Admet Ext Hepatotoxic
-2.08759
Admet Unknown Alog P98
0
Molecular Surface Area
338.02
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
0.189
Admet Ext Ppb Applicability#Md
13.1158
Fda Maximum Daily Dose (Fdamdd)
0.266
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9972
Admet Ext Ppb Applicability#Mdpvalue
0.003747
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
12.7826
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
5e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.831