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: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40348
- Core Entity Id
- 83359
- Source Entity Count
- 1
- Preferred Name
- linderagalactone E
- Name En
- Pubchem Id
- 162824355
- Smiles Canonical
- CC1=CC[C@@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@@H]12
- Molecular Formula
- C15H20O5
- Molecular Weight
- 280.3160
- Inchikey
- ULOCCNMREXITLK-CZQLTYJNSA-N
- Inchi
- InChI=1S/C15H20O5/c1-7-4-5-9(16)14(3)6-15(19)11(12(17)10(7)14)8(2)13(18)20-15/h4,9-10,12,16-17,19H,5-6H2,1-3H3/t9-,10-,12-,14+,15+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.7340
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 229.8000
- Alogp
- 0.7340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
linderagalactone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
linderagalactone E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YAO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乌药WU YAO
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000710
Etcm Ingredient
linderagalactone E
Itcmdb Generated
ITX-INGREDIENT-25FF2CF62D0BITX-INGREDIENT-9DC475CEF7DA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72192
Jx
2.09837
Jy
2.18577
Bic
0.80147
Cic
0.59999
Phi
2.79631
Sic
0.86117
Log D
0.734
Sc 0
20
Sc 1
22
Sc 2
37
Alog P
0.734
Chi 0
14.8699
Chi 1
9.20484
Chi 2
9.74351
Pmi X
125.353
Energy
32.45
Sc 3 C
15
Sc 3 P
54
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])[C@@]2(O[H])C(=C(C([H])([H])[H])C(=O)O2)[C@]3([H])O[H])[C@]3([H])C(C([H])([H])[H])=C1[H]
Zagreb
118
37 Flag
37
Chi 3 C
2.74823
Chi 3 P
8.53002
Chi V 0
11.8818
Chi V 1
6.90269
Chi V 2
6.51731
C Count
15
Kappa 1
14.9174
Kappa 2
4.49671
Kappa 3
1.88888
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
72.529
Chi 3 Ch
0
Dipole X
-5.24877
Dipole Y
-2.65858
Dipole Z
-1.42255
Iac Mean
1.40563
Is Chiral
0
Tcm Name
乌药
Admet Bbb
-1.33
Chi V 3 C
1.60884
Chi V 3 P
5.24997
Es Sum D O
11.735
Es Sum T N
0
E Adj Equ
298.643
E Adj Mag
459.5
Hba Count
2
Hbd Count
2
Iac Total
56.2256
Jurs Rasa
0.58814
Jurs Rncg
0.19892
Jurs Rncs
7.92878
Jurs Rpcg
0.39333
Jurs Rpcs
3.41999
Jurs Rpsa
0.41185
Jurs Sasa
413.944
Jurs Tasa
243.458
Jurs Tpsa
170.486
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
68.5572
Shadow Xz
43.7828
Shadow Yz
33.4858
Shadow Nu
1.99341
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/5.理气药(22-22)/乌药/structure/linderagalactone E.mol2
Chi V 3 Ch
0
Dipole Mag
6.0532
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
31.66
Es Sum Ss O
5.085
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9496
Kappa 2 Am
4.00916
Kappa 3 Am
1.64379
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
1.914
Es Sum Dss C
0.911
Es Sum S Ch3
5.299
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-296.079
Jurs Dpsa 3
66.8915
Jurs Fnsa 1
0.85763
Jurs Fnsa 2
-1.69087
Jurs Fnsa 3
-0.15078
Jurs Fpsa 1
0.14236
Jurs Fpsa 2
0.10546
Jurs Fpsa 3
0.01082
Jurs Pnsa 1
355.012
Jurs Pnsa 2
-699.925
Jurs Pnsa 3
-62.4104
Jurs Ppsa 1
58.9324
Jurs Ppsa 3
4.4811
Jurs Wnsa 1
146.955
Jurs Wnsa 2
-289.73
Jurs Wnsa 3
-25.8344
Jurs Wpsa 1
24.3947
Jurs Wpsa 3
1.85492
Num Pi Bonds
0
Tcm Name En
WU YAO
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
0.583
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.016
Es Sum Sss Nh
0
Es Sum Ssss C
-2.509
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
0.734
Admet Ext Ppb
-2.40748
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
4
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.43021
Shadow Xyfrac
0.66896
Shadow Xzfrac
0.6623
Shadow Yzfrac
0.65134
Strain Energy
7.37
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
280.131
Molecular Sasa
422.015
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4794
Shadow Ylength
8.92746
Shadow Zlength
5.75868
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Molecular Savol
365.582
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.42135
Admet Solubility
-1.749
Minimized Energy
25.08
Molecular Weight
280.130
Molecular Volume
229.8
Molecular Weight
280.316
Num Macro Chains
0
Molecular Formula
C15H20O5
Molecular Formula
C15H20O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
0
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.626
Admet Ext Hepatotoxic
-4.92867
Admet Unknown Alog P98
0
Molecular Surface Area
283.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.369
Admet Ext Ppb Applicability#Md
11.6695
Fda Maximum Daily Dose (Fdamdd)
0.898
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5726
Admet Ext Ppb Applicability#Mdpvalue
0.185108
Molecular Fractional Polar Surface Area
0.307
Admet Ext Hepatotoxic Applicability#Md
9.74761
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.047361
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.149953
Quantitative Estimate Of Drug Likeness（Qed）
0.645