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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26859
- Core Entity Id
- 33046
- Source Entity Count
- 1
- Preferred Name
- Murrayatin
- Name En
- Pubchem Id
- 13917412
- Smiles Canonical
- CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- XAKVHDMPRFGESG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3
- Isomeric Smiles
- CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0729
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6020
- Polar Surface Area
- 82.0600
- Molecular Volume
- 302.5200
- Alogp
- 3.4250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Murrayatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Murrayatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murrayatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Murrayatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
murrayatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl) 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-1-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-2-methylpropyl 3-methylbutanoate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-1-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-2-methylpropyl 3-methylbutanoate #
Role
alias
Source
HERB_v2
Preferred
No
Name
88640-83-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
88640-83-9
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
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.
(3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl) 3-methylbutanoate2-Hydroxy-1-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-2-methylpropyl 3-methylbutanoate #88640-83-9[3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate九里香JIU LI XIANGCommon Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036003
Npass
NPC215086
Tcmid
15113
Sym Map
SMIT25540
Pub Chem
13917412621354
Tcmbank
TCMBANKIN020191TCMBANKIN053668
Etcm Ingredient
Murrayatin
Itcmdb Generated
ITX-INGREDIENT-029CF9E433A5ITX-INGREDIENT-F5B29697991BITX-INGREDIENT-8E56CBB106AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.95006
Jx
2.27675
Jy
2.40219
Bic
0.78306
Cic
0.75037
Phi
6.46836
Sic
0.84036
Log D
3.425
Sc 0
26
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
3.425
Chi 0
19.4828
Chi 1
12.1124
Chi 2
12.0208
In Ch I
InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3
Mol Wt
362.4220000000001
Pmi X
209.861
Energy
30.89
Sc 3 C
12
Sc 3 P
46
Smiles
CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O
Zagreb
132
Chi 3 C
3.10146
Chi 3 P
8.24044
Chi V 0
15.8668
Chi V 1
8.63064
Chi V 2
7.35341
Kappa 1
22.2908
Kappa 2
9.46745
Kappa 3
6.26086
Mol Log P
3.072900000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
97.603
Chi 3 Ch
0
Dipole X
-4.45086
Dipole Y
2.93726
Dipole Z
0.95145
Iac Mean
1.38967
In Ch Ikey
XAKVHDMPRFGESG-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香
Admet Bbb
-0.396
Chi V 3 C
1.65077
Chi V 3 P
4.09559
Es Sum D O
23.809
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
0
Iac Total
72.2631
Jurs Rasa
0.7694
Jurs Rncg
0.17594
Jurs Rncs
6.40944
Jurs Rpcg
0.28014
Jurs Rpcs
2.57116
Jurs Rpsa
0.23059
Jurs Sasa
560.333
Jurs Tasa
431.124
Jurs Tpsa
129.209
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
93.9621
Shadow Xz
60.1481
Shadow Yz
41.3956
Shadow Nu
2.52608
Tcm Name2
JIU LI XIANG
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/6081.mol2
Reference
1336
Chi V 3 Ch
0
Dipole Mag
5.4169
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
10.501
Es Sum Ss O
16.296
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4519
Kappa 2 Am
8.22308
Kappa 3 Am
5.31857
Num Hdonors
1
Num Chains
8
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
3.541
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.169
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.002
Es Sum Dss C
-0.865
Es Sum S Ch3
8.503
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-267.12
Jurs Dpsa 3
58.2486
Jurs Fnsa 1
0.73835
Jurs Fnsa 2
-1.62709
Jurs Fnsa 3
-0.09014
Jurs Fpsa 1
0.26164
Jurs Fpsa 2
0.27127
Jurs Fpsa 3
0.01381
Jurs Pnsa 1
413.727
Jurs Pnsa 2
-911.71
Jurs Pnsa 3
-50.5052
Jurs Ppsa 1
146.606
Jurs Ppsa 3
7.74336
Jurs Wnsa 1
231.825
Jurs Wnsa 2
-510.861
Jurs Wnsa 3
-28.2998
Jurs Wpsa 1
82.1484
Jurs Wpsa 3
4.33886
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
82.207
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
0.411
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.673
Es Sum Sss Nh
0
Es Sum Ssss C
-1.283
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
3.425
Admet Ext Ppb
0.258679
Drug Likeness
0.602
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
2
Es Count S Ch3
5
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
11
Organic Count
26
Rad Of Gyration
3.5558
Shadow Xyfrac
0.6174
Shadow Xzfrac
0.6527
Shadow Yzfrac
0.68709
Strain Energy
25.4
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
362.173
Molecular Sasa
578.027
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.2573
Shadow Ylength
9.97485
Shadow Zlength
6.03989
Admet Bbb Level
2
Isomeric Smiles
CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O
Molecular Savol
503.591
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.07438
Admet Solubility
-4.02
Canonical Smiles
CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O
Herb Alias Names
[3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate(3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl) 3-methylbutanoate2-Hydroxy-1-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-2-methylpropyl 3-methylbutanoate #88640-83-9
Minimized Energy
5.49
Molecular Weight
362.170
Molecular Volume
302.52
Molecular Weight
362.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
123.923
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.504
Admet Ext Hepatotoxic
-5.01569
Admet Unknown Alog P98
0
Molecular Surface Area
397.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
82.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.214
Admet Ext Ppb Applicability#Md
14.2542
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.957
Admet Ext Ppb Applicability#Mdpvalue
0.000032
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
13.0064
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.602