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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25713
- Core Entity Id
- 31776
- Source Entity Count
- 1
- Preferred Name
- Matricarin
- Name En
- Pubchem Id
- 3083923
- Smiles Canonical
- CC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.3420
- Inchikey
- QONYNSMAVSRIRD-UPQAZBFISA-N
- Inchi
- InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15+,16+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9612
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6930
- Polar Surface Area
- 69.6700
- Molecular Volume
- 249.0100
- Alogp
- 1.9210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Matricarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Matricarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Matricarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Matricarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
母菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mayweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5989-43-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5989-43-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AUSTRICIN, ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
AUSTRICIN, ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
AZULENO(4,5-B)FURAN-2,7-DIONE, 4-(ACETYLOXY)-3,3A,4,5,9A,9B-HEXAHYDRO-3,6,9-TRIMETHYL-, (3S,3AR,4S,9AS,9BR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AZULENO(4,5-B)FURAN-2,7-DIONE, 4-(ACETYLOXY)-3,3A,4,5,9A,9B-HEXAHYDRO-3,6,9-TRIMETHYL-, (3S,3AR,4S,9AS,9BR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(4,5-b)furan-2,7-dione, 4-(acetyloxy)-3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,9aalpha,9bbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(4,5-b)furan-2,7-dione, 4-(acetyloxy)-3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,9aalpha,9bbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2087220
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087220
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60208606
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60208606
Role
alias
Source
HERB_v2
Preferred
No
Name
MATRICARIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
MATRICARIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
N0027B7ESK
Role
alias
Source
itcmdb_public
Preferred
No
Name
N0027B7ESK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N0027B7ESK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N0027B7ESK
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
母菊MU JUMayweed5989-43-5AUSTRICIN, ACETATEAZULENO(4,5-B)FURAN-2,7-DIONE, 4-(ACETYLOXY)-3,3A,4,5,9A,9B-HEXAHYDRO-3,6,9-TRIMETHYL-, (3S,3AR,4S,9AS,9BR)-Azuleno(4,5-b)furan-2,7-dione, 4-(acetyloxy)-3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,9aalpha,9bbeta))-CHEMBL2087220DTXSID60208606MATRICARIN [MI]N0027B7ESKUNII-N0027B7ESK
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034555
Npass
NPC255580
Tcmid
13597
Pub Chem
3083923
Tcmbank
TCMBANKIN056472
Etcm Ingredient
Matricarin
Itcmdb Generated
ITX-INGREDIENT-904E2A07587EITX-INGREDIENT-BD061B0C9A4B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.81103
Jx
2.01541
Jy
2.10586
Bic
0.78448
Cic
0.64839
Phi
3.65148
Sic
0.8546
Log D
1.921
Sc 0
22
Sc 1
24
Sc 2
37
Alog P
1.921
Chi 0
16.1793
Chi 1
10.3074
Chi 2
10.2609
In Ch I
InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15+,16+/m0/s1
Mol Wt
304.342
Pmi X
218.065
Energy
45.65
Sc 3 C
11
Sc 3 P
52
Smiles
C1(C([H])([H])[H])=C2[C@]([H])(C(C([H])([H])[H])=C([H])C2=O)[C@]3([H])[C@]([H])([C@]([H])(C([H])([H])[H])C(=O)O3)[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H]
Zagreb
122
Chi 3 C
2.17959
Chi 3 P
8.28964
Chi V 0
13.2125
Chi V 1
7.60788
Chi V 2
6.54381
Kappa 1
16.8438
Kappa 2
6.13586
Kappa 3
2.81065
Mol Log P
1.9612
Sc 3 Ch
0
Alog P Mr
79.513
Chi 3 Ch
0
Dipole X
-0.38982
Dipole Y
2.91192
Dipole Z
-0.12173
Iac Mean
1.40338
In Ch Ikey
QONYNSMAVSRIRD-UPQAZBFISA-N
Is Chiral
0
Tcm Name
母菊
Admet Bbb
-0.664
Chi V 3 C
1.14188
Chi V 3 P
5.04885
Es Sum D O
35.779
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
5
Hbd Count
0
Iac Total
58.9423
Jurs Rasa
0.68838
Jurs Rncg
0.18091
Jurs Rncs
0.96923
Jurs Rpcg
0.26238
Jurs Rpcs
2.09126
Jurs Rpsa
0.31161
Jurs Sasa
467.698
Jurs Tasa
321.954
Jurs Tpsa
145.744
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.0078
Shadow Xz
41.3348
Shadow Yz
36.2913
Shadow Nu
2.59465
Tcm Name2
MU JU
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5233.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.94042
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
11.066
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3112
Kappa 2 Am
5.24664
Kappa 3 Am
2.32205
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.628
Es Sum Dss C
1.88
Es Sum S Ch3
6.959
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-208.299
Jurs Dpsa 3
53.1049
Jurs Fnsa 1
0.72268
Jurs Fnsa 2
-1.24671
Jurs Fnsa 3
-0.0955
Jurs Fpsa 1
0.27731
Jurs Fpsa 2
0.27949
Jurs Fpsa 3
0.01804
Jurs Pnsa 1
337.999
Jurs Pnsa 2
-583.084
Jurs Pnsa 3
-44.6651
Jurs Ppsa 1
129.7
Jurs Ppsa 3
8.43981
Jurs Wnsa 1
158.081
Jurs Wnsa 2
-272.707
Jurs Wnsa 3
-20.8898
Jurs Wpsa 1
60.6603
Jurs Wpsa 3
3.94728
Num Pi Bonds
0
Tcm Name En
Mayweed
Admet Psa 2 D
69.762
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.472
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.622
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
1.921
Admet Ext Ppb
-2.61948
Drug Likeness
0.693
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
6
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
20
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
2.75632
Shadow Xyfrac
0.62991
Shadow Xzfrac
0.71908
Shadow Yzfrac
0.70606
Strain Energy
11.52
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
304.131
Molecular Sasa
468.571
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2126
Shadow Ylength
10.9202
Shadow Zlength
4.70682
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)OC(=O)C
Molecular Savol
408.409
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.67046
Admet Solubility
-3.697
Canonical Smiles
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)OC(=O)C
Herb Alias Names
5989-43-5UNII-N0027B7ESKN0027B7ESKAUSTRICIN, ACETATEDTXSID60208606Azuleno(4,5-b)furan-2,7-dione, 4-(acetyloxy)-3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,9aalpha,9bbeta))-AZULENO(4,5-B)FURAN-2,7-DIONE, 4-(ACETYLOXY)-3,3A,4,5,9A,9B-HEXAHYDRO-3,6,9-TRIMETHYL-, (3S,3AR,4S,9AS,9BR)-MATRICARIN [MI]CHEMBL2087220
Minimized Energy
34.13
Molecular Weight
304.130
Molecular Volume
249.01
Molecular Weight
304.338
Num Macro Chains
0
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
109.23
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.742
Admet Ext Hepatotoxic
-4.85056
Admet Unknown Alog P98
0
Molecular Surface Area
304.21
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
69.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.233
Admet Ext Ppb Applicability#Md
10.4489
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.59482
Admet Ext Ppb Applicability#Mdpvalue
0.757407
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
10.2832
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.202626
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.046854
Quantitative Estimate Of Drug Likeness（Qed）
0.793