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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6589
- Core Entity Id
- 10502
- Source Entity Count
- 1
- Preferred Name
- 5,6-dimethoxy-8-(3'-methyl-2'-oxobutyl)coumarin
- Name En
- Pubchem Id
- 5316869
- Smiles Canonical
- CC(C)C(=O)CC1=CC(=C(C2=C1OC(=O)C=C2)OC)OC
- Molecular Formula
- C16H18O5
- Molecular Weight
- 290.3150
- Inchikey
- HMZJJKMPHITCIE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O5/c1-9(2)12(17)7-10-8-13(19-3)16(20-4)11-5-6-14(18)21-15(10)11/h5-6,8-9H,7H2,1-4H3
- Isomeric Smiles
- CC(C)C(=O)CC1=CC(=C(C2=C1OC(=O)C=C2)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.5778
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7920
- Polar Surface Area
- 61.8300
- Molecular Volume
- 245.2400
- Alogp
- 2.7610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6-Dimethoxy-8-(3'-Methyl-2'-Oxobutyl)Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6-Dimethoxy-8-(3'-methyl-2'-oxobutyl) coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6-dimethoxy-8-(3'-methyl-2'-oxobutyl)coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6-dimethoxy-8-(3'-methyl-2'-oxobutyl)coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6-dimethoxy-8-(3'-methyl-2'-oxobutyl)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.
5,6-Dimethoxy-8-(3'-methyl-2'-oxobutyl) coumarin九里香JIU LI XIANGCommon Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011143
Npass
NPC139102
Tcmid
25852
Sym Map
SMIT21629
Pub Chem
5316869
Tcmbank
TCMBANKIN026028TCMBANKIN055767
Etcm Ingredient
5,6-Dimethoxy-8-(3'-methyl-2'-oxobutyl) coumarin
Itcmdb Generated
ITX-INGREDIENT-4EE05214DF74ITX-INGREDIENT-E74FCE55AEECITX-INGREDIENT-6414E2700E65
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53517
Jx
2.46828
Jy
2.60644
Bic
0.73536
Cic
0.85714
Phi
4.67137
Sic
0.80485
Log D
2.761
Sc 0
21
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
2.761
Chi 0
15.5685
Chi 1
9.97276
Chi 2
8.93914
In Ch I
InChI=1S/C16H18O5/c1-9(2)12(17)7-10-8-13(19-3)16(20-4)11-5-6-14(18)21-15(10)11/h5-6,8-9H,7H2,1-4H3
Mol Wt
290.315
Pmi X
218.796
Energy
24.63
Sc 3 C
8
Sc 3 P
41
Smiles
CC(C)C(=O)CC1=CC(=C(C2=C1OC(=O)C=C2)OC)OC
Zagreb
106
Chi 3 C
1.59929
Chi 3 P
7.3921
Chi V 0
12.5577
Chi V 1
6.67975
Chi V 2
5.06621
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
3.85484
Mol Log P
2.577800000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
78.61
Chi 3 Ch
0
Dipole X
-0.40096
Dipole Y
3.66752
Dipole Z
0.24458
Iac Mean
1.42211
In Ch Ikey
HMZJJKMPHITCIE-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香
Admet Bbb
-0.272
Chi V 3 C
0.75533
Chi V 3 P
3.33142
Es Sum D O
23.488
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
5
Hbd Count
0
Iac Total
55.4624
Jurs Rasa
0.75702
Jurs Rncg
0.20264
Jurs Rncs
2.04101
Jurs Rpcg
0.31176
Jurs Rpcs
2.93667
Jurs Rpsa
0.24297
Jurs Sasa
470.915
Jurs Tasa
356.493
Jurs Tpsa
114.423
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
84.7136
Shadow Xz
37.1087
Shadow Yz
32.797
Shadow Nu
3.14555
Tcm Name2
JIU LI XIANG
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2490.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
3.69747
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
15.898
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5666
Kappa 2 Am
6.30187
Kappa 3 Am
3.10043
Num Hdonors
0
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
2
Es Count T N
0
Es Sum Aa Ch
1.684
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.596
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.934
Es Sum Dss C
-0.4
Es Sum S Ch3
6.709
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-41.4818
Jurs Dpsa 3
49.6757
Jurs Fnsa 1
0.54404
Jurs Fnsa 2
-0.93043
Jurs Fnsa 3
-0.08029
Jurs Fpsa 1
0.45595
Jurs Fpsa 2
0.4248
Jurs Fpsa 3
0.0252
Jurs Pnsa 1
256.199
Jurs Pnsa 2
-438.149
Jurs Pnsa 3
-37.8065
Jurs Ppsa 1
214.717
Jurs Ppsa 3
11.8692
Jurs Wnsa 1
120.648
Jurs Wnsa 2
-206.331
Jurs Wnsa 3
-17.8037
Jurs Wpsa 1
101.113
Jurs Wpsa 3
5.58937
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
61.391
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.181
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.095
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.761
Admet Ext Ppb
0.715128
Drug Likeness
0.792
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
18
Num Ring Bonds
11
Organic Count
21
Rad Of Gyration
2.83807
Shadow Xyfrac
0.61146
Shadow Xzfrac
0.75967
Shadow Yzfrac
0.74464
Strain Energy
20.68
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
290.115
Molecular Sasa
490.027
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3957
Shadow Ylength
11.1766
Shadow Zlength
3.94071
Admet Bbb Level
2
Isomeric Smiles
CC(C)C(=O)CC1=CC(=C(C2=C1OC(=O)C=C2)OC)OC
Molecular Savol
430.697
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.86436
Admet Solubility
-3.795
Canonical Smiles
CC(C)C(=O)CC1=CC(=C(C2=C1OC(=O)C=C2)OC)OC
Minimized Energy
3.95
Molecular Weight
290.120
Molecular Volume
245.24
Molecular Weight
290.311
Num Macro Chains
0
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Num Rotatable Bonds
5
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
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.589
Admet Ext Hepatotoxic
-0.980564
Admet Unknown Alog P98
0
Molecular Surface Area
310.67
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
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.18
Admet Ext Ppb Applicability#Md
10.6813
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7146
Admet Ext Ppb Applicability#Mdpvalue
0.6507
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
10.8349
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000054
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01034
Quantitative Estimate Of Drug Likeness（Qed）
0.792