Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58368
- Core Entity Id
- 101379
- Source Entity Count
- 1
- Preferred Name
- alternariol monomethyl ether
- Name En
- Pubchem Id
- 5360741
- Smiles Canonical
- COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1
- Molecular Formula
- C15H12O5
- Molecular Weight
- 272.2530
- Inchikey
- LCSDQFNUYFTXMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.9360
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 75.9900
- Molecular Volume
- 203.3900
- Alogp
- 2.9360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
alternariol monomethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青皮;陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Walnut Green Husk;Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青皮;陈皮Walnut Green Husk;Pericarpium Citri Reticulatae5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN057670
Itcmdb Generated
ITX-INGREDIENT-34790AC14841
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
2.2986
Jy
2.40504
Bic
0.7172
Cic
0.83774
Phi
2.91647
Sic
0.80616
Log D
2.443
Sc 0
20
Sc 1
22
Sc 2
33
Alog P
2.936
Chi 0
14.4388
Chi 1
9.50723
Chi 2
9.06844
Pmi X
148.014
Energy
38.86
Sc 3 C
9
Sc 3 P
46
Smiles
c1([H])c(OC(=O)c(c(O[H])c([H])c(OC([H])([H])[H])c2[H])c23)c3c(C([H])([H])[H])c([H])c1O[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.72487
Chi 3 P
7.54607
Chi V 0
10.9286
Chi V 1
5.98135
Chi V 2
4.5944
C Count
15
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.60302
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
71.333
Chi 3 Ch
0
Dipole X
0.20537
Dipole Y
-1.33522
Dipole Z
-0.00005
Iac Mean
1.46148
Is Chiral
0
Tcm Name
青皮;陈皮
Admet Bbb
-0.462
Chi V 3 C
0.64922
Chi V 3 P
3.28697
Es Sum D O
11.986
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
46.7674
Jurs Rasa
0.58326
Jurs Rncg
0.20823
Jurs Rncs
10.8434
Jurs Rpcg
0.38355
Jurs Rpcs
3.79823
Jurs Rpsa
0.41673
Jurs Sasa
422.792
Jurs Tasa
246.598
Jurs Tpsa
176.193
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.0098
Shadow Xz
33.0538
Shadow Yz
27.4958
Shadow Nu
3.51626
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/5.理气药(22-22)/青皮/structure/alternariol monomethyl ether.mol2
Chi V 3 Ch
0
Dipole Mag
1.35091
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
19.572
Es Sum Ss O
10.287
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9574
Kappa 2 Am
4.50163
Kappa 3 Am
1.96899
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.969
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.569
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.655
Es Sum S Ch3
3.268
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.172
Jurs Dpsa 3
65.9213
Jurs Fnsa 1
0.73436
Jurs Fnsa 2
-1.27246
Jurs Fnsa 3
-0.1362
Jurs Fpsa 1
0.26563
Jurs Fpsa 2
0.20851
Jurs Fpsa 3
0.01972
Jurs Pnsa 1
310.482
Jurs Pnsa 2
-537.983
Jurs Pnsa 3
-57.5837
Jurs Ppsa 1
112.31
Jurs Ppsa 3
8.33758
Jurs Wnsa 1
131.269
Jurs Wnsa 2
-227.455
Jurs Wnsa 3
-24.3459
Jurs Wpsa 1
47.4836
Jurs Wpsa 3
3.52506
Num Pi Bonds
0
Tcm Name En
Walnut Green Husk;Pericarpium Citri Reticulatae
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
2.936
Admet Ext Ppb
-1.72744
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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 Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.77637
Shadow Xyfrac
0.63202
Shadow Xzfrac
0.81296
Shadow Yzfrac
0.80392
Strain Energy
33.99
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
272.068
Molecular Sasa
438.61
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9568
Shadow Ylength
10.0582
Shadow Zlength
3.40043
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Molecular Savol
390.502
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.48846
Admet Solubility
-3.815
Minimized Energy
4.87
Molecular Volume
203.39
Molecular Weight
272.253
Num Macro Chains
0
Molecular Formula
C15H12O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.763
Admet Ext Hepatotoxic
3.57416
Admet Unknown Alog P98
0
Molecular Surface Area
261.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.288
Admet Ext Ppb Applicability#Md
11.485
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4592
Admet Ext Ppb Applicability#Mdpvalue
0.254301
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
12.8425
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000101
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000004