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Herb: 5Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11804
- Core Entity Id
- 16289
- Source Entity Count
- 1
- Preferred Name
- Atranorin
- Name En
- Pubchem Id
- 68066
- Smiles Canonical
- CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
- Molecular Formula
- C19H18O8
- Molecular Weight
- 374.3450
- Inchikey
- YLOYKYXNDHOHHT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
- Isomeric Smiles
- CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
- Cas Id
- 479-20-9
- Ob Score
- Mol Logp
- 2.5470
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4230
- Polar Surface Area
- 130.3500
- Molecular Volume
- 286.7400
- Alogp
- 3.6090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atranorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atranorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atranorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atranorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
479-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
479-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antranoric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antranoric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Atranoric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Atranoric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atranorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atranorine
Role
alias
Source
HERB_v2
Preferred
No
Name
Parmelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parmelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Parmelin acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Parmelin acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Usnarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Usnarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Usnarin acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Usnarin acid
Role
alias
Source
HERB_v2
Preferred
No
Name
atranorin
Role
alias
Source
TCMBank
Preferred
No
Name
脐石花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI SHI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Omphalos Parmelia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Parmelia Lichen-石花-SHI HUA
Role
alias
Source
TCMBank
Preferred
No
Name
Reindeer Moss-石蕊-SHI RUI
Role
alias
Source
TCMBank
Preferred
No
Name
叶苔-YE TAI
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate479-20-9Antranoric acidAtranoric acidAtranorineParmelinParmelin acidUsnarinUsnarin acid脐石花QI SHI HUAOmphalos Parmelia*Parmelia Lichen-石花-SHI HUAReindeer Moss-石蕊-SHI RUI叶苔-YE TAI
Cross References
Trusted external identifiers retained for this final record.
Cas
479-20-9
Herb
HBIN017314
Npass
NPC149618
Tcmid
1990
Tcm Id
1014310144101451096217725195926484
Pub Chem
68066
Tcmbank
TCMBANKIN010765TCMBANKIN055188
Etcm Ingredient
Atranorin
Itcmdb Generated
ITX-INGREDIENT-777009CF5F4CITX-INGREDIENT-D987D2252C2F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53194
Jx
2.41472
Jy
2.551
Bic
0.67798
Cic
1.22294
Phi
5.99088
Sic
0.7428
Log D
3.58
Sc 0
27
Sc 1
28
Sc 2
41
Alog P
3.609
Chi 0
20.4637
Chi 1
12.6323
Chi 2
11.566
In Ch I
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
Mol Wt
374.3450000000001
Pmi X
142.008
Cas Id
479-20-9
Energy
43.13
Sc 3 C
12
Sc 3 P
56
Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
Zagreb
138
Chi 3 C
2.28083
Chi 3 P
10.0297
Chi V 0
15.1149
Chi V 1
7.77876
Chi V 2
5.88903
Kappa 1
23.2806
Kappa 2
9.66686
Kappa 3
4.77551
Mol Log P
2.546960000000002
Sc 3 Ch
0
Alog P Mr
95.687
Chi 3 Ch
0
Dipole X
0.48902
Dipole Y
-4.01905
Dipole Z
-0.00161
Iac Mean
1.49698
In Ch Ikey
YLOYKYXNDHOHHT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
脐石花
Chi V 3 C
0.92945
Chi V 3 P
4.13313
Es Sum D O
35.323
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
3
Iac Total
67.3641
Jurs Rasa
0.61617
Jurs Rncg
0.13248
Jurs Rncs
5.05359
Jurs Rpcg
0.21348
Jurs Rpcs
2.11408
Jurs Rpsa
0.38382
Jurs Sasa
558.959
Jurs Tasa
344.416
Jurs Tpsa
214.542
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
106.199
Shadow Xz
50.1421
Shadow Yz
25.8861
Shadow Nu
5.17913
Tcm Name2
QI SHI HUA
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/731.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
4.04868
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
30.045
Es Sum Ss O
9.868
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5605
Kappa 2 Am
7.86719
Kappa 3 Am
3.70255
Num Hdonors
3
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
2.516
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.804
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.215
Es Sum Dss C
-1.742
Es Sum S Ch3
5.576
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.932
Jurs Dpsa 3
86.6552
Jurs Fnsa 1
0.70746
Jurs Fnsa 2
-1.9227
Jurs Fnsa 3
-0.12433
Jurs Fpsa 1
0.29253
Jurs Fpsa 2
0.41206
Jurs Fpsa 3
0.0307
Jurs Pnsa 1
395.446
Jurs Pnsa 2
-1074.7
Jurs Pnsa 3
-69.4934
Jurs Ppsa 1
163.513
Jurs Ppsa 3
17.1618
Jurs Wnsa 1
221.038
Jurs Wnsa 2
-600.716
Jurs Wnsa 3
-38.844
Jurs Wpsa 1
91.3971
Jurs Wpsa 3
9.59273
Num Pi Bonds
0
Tcm Name En
Omphalos Parmelia*
Admet Psa 2 D
132.209
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
3
Admet Alog P98
3.609
Admet Ext Ppb
-0.530774
Drug Likeness
0.423
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
4.03509
Shadow Xyfrac
0.6381
Shadow Xzfrac
0.83645
Shadow Yzfrac
0.80555
Strain Energy
39.44
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
374.1
Molecular Sasa
564.912
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.6201
Shadow Ylength
9.44537
Shadow Zlength
3.40213
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
Molecular Savol
502.29
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.29588
Admet Solubility
-4.387
Canonical Smiles
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
Herb Alias Names
479-20-9Atranoric acidAtranorineParmelinUsnarinAntranoric acidParmelin acidUsnarin acid3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
Minimized Energy
3.69
Molecular Weight
374.100
Molecular Volume
286.74
Molecular Weight
374.34
Num Macro Chains
0
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
215.735
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.308
Admet Ext Hepatotoxic
-0.346525
Admet Unknown Alog P98
0
Molecular Surface Area
384.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
130.35
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.381
Admet Ext Ppb Applicability#Md
11.0246
Fda Maximum Daily Dose (Fdamdd)
0.921
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.903
Admet Ext Ppb Applicability#Mdpvalue
0.473966
Molecular Fractional Polar Surface Area
0.339
Admet Ext Hepatotoxic Applicability#Md
10.5985
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02052
Quantitative Estimate Of Drug Likeness（Qed）
0.423