Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 14Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58369
- Core Entity Id
- 101380
- Source Entity Count
- 1
- Preferred Name
- alternariol
- Name En
- Pubchem Id
- 5359485
- Smiles Canonical
- Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12
- Molecular Formula
- C15H12O5
- Molecular Weight
- 258.2260
- Inchikey
- CEBXXEKPIIDJHL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7100
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 186.5900
- Alogp
- 2.7100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
alternariol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alternariol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN057671
Etcm Ingredient
alternariol
Itcmdb Generated
ITX-INGREDIENT-8ACD63EA26F6ITX-INGREDIENT-97EB10440EA1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09003
Jx
2.33786
Jy
2.43667
Bic
0.64277
Cic
1.15789
Phi
2.5117
Sic
0.72742
Log D
2.214
Sc 0
19
Sc 1
21
Sc 2
32
Alog P
2.71
Chi 0
13.7317
Chi 1
8.96923
Chi 2
8.89934
Pmi X
119.156
Energy
39.54
Sc 3 C
9
Sc 3 P
44
Smiles
c1([H])c(OC(=O)c(c(O[H])c([H])c(O[H])c2[H])c23)c3c(C([H])([H])[H])c([H])c1O[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.80942
Chi 3 P
7.10679
Chi V 0
9.96753
Chi V 1
5.59259
Chi V 2
4.41278
C Count
14
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.38016
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
66.564
Chi 3 Ch
0
Dipole X
1.85173
Dipole Y
-1.29129
Dipole Z
-0.0003
Iac Mean
1.47412
Is Chiral
0
Tcm Name
青皮
Admet Bbb
-0.719
Chi V 3 C
0.65571
Chi V 3 P
3.06252
Es Sum D O
11.857
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
42.7495
Jurs Rasa
0.4917
Jurs Rncg
0.20678
Jurs Rncs
10.8125
Jurs Rpcg
0.40716
Jurs Rpcs
4.03195
Jurs Rpsa
0.50829
Jurs Sasa
405.239
Jurs Tasa
199.259
Jurs Tpsa
205.98
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.1966
Shadow Xz
32.7697
Shadow Yz
25.0206
Shadow Nu
3.46811
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/5.理气药(22-22)/青皮/structure/alternariol.mol2
Chi V 3 Ch
0
Dipole Mag
2.2575
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
28.855
Es Sum Ss O
5.1
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0081
Kappa 2 Am
3.97419
Kappa 3 Am
1.76378
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
5.311
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.354
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.718
Es Sum S Ch3
1.738
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-296.069
Jurs Dpsa 3
74.8229
Jurs Fnsa 1
0.8653
Jurs Fnsa 2
-1.50982
Jurs Fnsa 3
-0.1701
Jurs Fpsa 1
0.13469
Jurs Fpsa 2
0.0996
Jurs Fpsa 3
0.01454
Jurs Pnsa 1
350.654
Jurs Pnsa 2
-611.837
Jurs Pnsa 3
-68.9278
Jurs Ppsa 1
54.5849
Jurs Ppsa 3
5.89511
Jurs Wnsa 1
142.099
Jurs Wnsa 2
-247.941
Jurs Wnsa 3
-27.9323
Jurs Wpsa 1
22.1199
Jurs Wpsa 3
2.38893
Num Pi Bonds
0
Tcm Name En
Walnut Green Husk
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
88.677
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
1
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
3
Admet Alog P98
2.71
Admet Ext Ppb
-3.36716
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
1
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
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.72067
Shadow Xyfrac
0.6556
Shadow Xzfrac
0.81732
Shadow Yzfrac
0.79905
Strain Energy
34.28
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
258.053
Molecular Sasa
412.059
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7919
Shadow Ylength
9.20936
Shadow Zlength
3.4001
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Molecular Savol
368.816
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.50517
Admet Solubility
-3.355
Minimized Energy
5.26
Molecular Weight
272.070
Molecular Volume
186.59
Molecular Weight
258.226
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C14H10O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.175
Admet Ext Hepatotoxic
3.62521
Admet Unknown Alog P98
0
Molecular Surface Area
237.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.378
Admet Ext Ppb Applicability#Md
11.6466
Fda Maximum Daily Dose (Fdamdd)
0.913
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6106
Admet Ext Ppb Applicability#Mdpvalue
0.192965
Molecular Fractional Polar Surface Area
0.366
Admet Ext Hepatotoxic Applicability#Md
9.81634
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000756
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.131386
Quantitative Estimate Of Drug Likeness（Qed）
0.526