ITCMDBv1
IngredientID 26841

Murraxocin

C17H20O5

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26841
Core Entity Id
33026
Source Entity Count
1
Preferred Name
Murraxocin
Name En
Pubchem Id
188750
Smiles Canonical
CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O
Molecular Formula
C17H20O5
Molecular Weight
304.3420
Inchikey
GDLSTIJVZWVVPB-UHFFFAOYSA-N
Inchi
InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3
Isomeric Smiles
CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O
Cas Id
Ob Score
Mol Logp
2.8162
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
0.6560
Polar Surface Area
64.9900
Molecular Volume
249.7000
Alogp
2.6170

Names

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

Name
Murpanicin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Murpanicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Murpanicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murpanicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Murpanicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Murpanicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Murraxocin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murraxocin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Murraxocin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Murraxocin
Role
preferred
Source
HERB_v2
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
113349-35-2
Role
alias
Source
HERB_v2
Preferred
No
Name
113349-35-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(1-Ethoxy-2-hydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(1-Ethoxy-2-hydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxy-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxy-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
88478-44-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
88478-44-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3426682
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3426682
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20921046
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20921046
Role
alias
Source
HERB_v2
Preferred
No
Name
Murpanicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Murpanicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Murraxocin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Murraxocin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC684435
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC684435
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Murpanicin小叶九里香XIAO YE JIU LI XIANGLittleleaf Common Jasminorange113349-35-28-(1-Ethoxy-2-hydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-one8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxy-1-benzopyran-2-one8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one88478-44-8CHEMBL3426682DTXSID20921046NSC684435

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035976HBIN035992
Npass
NPC38099
Tcmid
1509225459
Sym Map
SMIT25531
Pub Chem
188750
Tcmbank
TCMBANKIN018685TCMBANKIN053675TCMBANKIN061266
Etcm Ingredient
MurpanicinMurraxocin
Itcmdb Generated
ITX-INGREDIENT-127903427C6CITX-INGREDIENT-3551EF83DD03ITX-INGREDIENT-67FCB0D18A8AITX-INGREDIENT-950ABFCD4169ITX-INGREDIENT-F4384DC4CC1A

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.09579
Jx
2.50986
Jy
2.64967
Bic
0.8431
Cic
0.36363
Phi
5.25972
Sic
0.91845
Log D
2.617
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
2.617
Chi 0
16.2756
Chi 1
10.4896
Chi 2
9.22085
In Ch I
InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3
Mol Wt
304.342
Pmi X
192.83195.172
Energy
32.4533.51
Sc 3 C
8
Sc 3 P
43
Smiles
CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)OO(C([H])([H])[H])c1c([H])c([H])c(C([H])=C([H])C(=O)O2)c2c1[C@]([H])([C@@]([H])(C(=C([H])[H])C([H])([H])[H])O[H])OC([H])([H])C([H])([H])[H]c1(OC([H])([H])[H])c([C@@]([H])(OC([H])([H])C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])O[H])c(OC(=O)C([H])=C2[H])c2c([H])c1[H]
Zagreb
110
Chi 3 C
1.53106
Chi 3 P
7.62494
Chi V 0
12.9585
Chi V 1
7.05003
Chi V 2
5.02141
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
4.11033
Mol Log P
2.816200000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
83.479
Chi 3 Ch
0
Dipole X
-4.629444.64868
Dipole Y
4.495944.69129
Dipole Z
0.644381.80264
Iac Mean
1.40338
In Ch Ikey
GDLSTIJVZWVVPB-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
小叶九里香
Admet Bbb
-0.372
Chi V 3 C
0.66027
Chi V 3 P
3.43049
Es Sum D O
11.591
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
4
Hbd Count
1
Iac Total
58.9423
Jurs Rasa
0.807150.81041
Jurs Rncg
0.19322
Jurs Rncs
4.223374.84445
Jurs Rpcg
0.34264
Jurs Rpcs
2.979243.06199
Jurs Rpsa
0.189580.19284
Jurs Sasa
470.69473.268
Jurs Tasa
379.921383.544
Jurs Tpsa
89.724790.7689
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
82.537382.9
Shadow Xz
43.922744.9188
Shadow Yz
39.77141.2272
Shadow Nu
2.157982.29944
Tcm Name2
XIAO YE JIU LI XIANG
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/6067.mol2/TCM_database/2003_3d_all/6076.mol2
Reference
1, 33511, 1335
Chi V 3 Ch
0
Dipole Mag
6.622316.71366
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
10.419
Es Sum Ss O
16.392
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5783
Kappa 2 Am
6.97984
Kappa 3 Am
3.36043
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
3.547
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.079
Es Sum Aas N
0
Es Sum D Ch2
3.773
Es Sum Dds N
0
Es Sum Ds Ch
3.017
Es Sum Dss C
0.081
Es Sum S Ch3
5.053
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-148.657-151.875
Jurs Dpsa 3
46.597646.8464
Jurs Fnsa 1
0.657050.66133
Jurs Fnsa 2
-1.31148-1.32002
Jurs Fnsa 3
-0.07894-0.08037
Jurs Fpsa 1
0.338660.34294
Jurs Fpsa 2
0.287090.29072
Jurs Fpsa 3
0.019160.01952
Jurs Pnsa 1
310.963311.282
Jurs Pnsa 2
-620.678-621.316
Jurs Pnsa 3
-37.3567-37.8258
Jurs Ppsa 1
159.407162.306
Jurs Ppsa 3
9.02069.24082
Jurs Wnsa 1
146.517147.169
Jurs Wnsa 2
-292.447-293.747
Jurs Wnsa 3
-17.6798-17.8042
Jurs Wpsa 1
75.031476.8141
Jurs Wpsa 3
4.24594.37338
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
0.38
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.67
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
2.617
Admet Ext Ppb
0.997859
Drug Likeness
0.656
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
20
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
2.788082.79806
Shadow Xyfrac
0.593530.59835
Shadow Xzfrac
0.626710.64285
Shadow Yzfrac
0.639770.66007
Strain Energy
26.3827.57
Es Count Ss Ch2
1
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
304.131
Molecular Sasa
509.759
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.436712.5343
Shadow Ylength
11.053411.1814
Shadow Zlength
5.450995.76311
Admet Bbb Level
2
Isomeric Smiles
CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O
Molecular Savol
446.818
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.53318
Admet Solubility
-3.257
Canonical Smiles
CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O
Herb Alias Names
Murraxocin88478-44-8113349-35-28-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-oneNSC6844358-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxy-1-benzopyran-2-one8-(1-Ethoxy-2-hydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-oneCHEMBL3426682DTXSID20921046
Minimized Energy
4.887.13
Molecular Weight
304.130
Molecular Volume
249.7254.16
Molecular Weight
304.338304.34 g/mol
Num Macro Chains
0
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
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
-3.692
Admet Ext Hepatotoxic
-3.984
Admet Unknown Alog P98
0
Molecular Surface Area
326.31
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
0.19
Admet Ext Ppb Applicability#Md
14.3311
Fda Maximum Daily Dose (Fdamdd)
0.0600.314
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0498
Admet Ext Ppb Applicability#Mdpvalue
0.0000222.2e-05
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
14.0377
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000022e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.656