Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44150
- Core Entity Id
- 87161
- Source Entity Count
- 1
- Preferred Name
- (-)-Threo
- Name En
- Pubchem Id
- 162838976
- Smiles Canonical
- COc1cc(C(O)(O)[C@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O
- Molecular Formula
- C20H24O8
- Molecular Weight
- 392.4000
- Inchikey
- VXAKPNOOKYUAKD-RTLBZRNLSA-N
- Inchi
- InChI=1S/C20H24O8/c1-26-17-11-14(6-7-15(17)23)20(24,25)19(12-22)28-16-8-5-13(4-3-9-21)10-18(16)27-2/h3-8,10-11,19,21-25H,9,12H2,1-2H3/b4-3+/t19-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.5740
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 128.8400
- Molecular Volume
- 312.4700
- Alogp
- 1.5740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Threo
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Threo
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN014014
Etcm Ingredient
(-)-Threo
Itcmdb Generated
ITX-INGREDIENT-CBEEA6216EF1ITX-INGREDIENT-E3761688CD4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.682
Jx
2.22759
Jy
2.36506
Bic
0.71219
Cic
1.12534
Phi
7.81162
Sic
0.76591
Log D
1.572
Sc 0
28
Sc 1
29
Sc 2
40
Alog P
1.574
Chi 0
20.7338
Chi 1
13.3653
Chi 2
11.5675
Pmi X
423.592
Energy
52.78
Sc 3 C
11
Sc 3 P
52
Smiles
c1(C([C@@](C([H])([H])O[H])([H])Oc2c([H])c([H])c(\C([H])=C([H])\C([H])([H])O[H])c([H])c2OC([H])([H])[H])(O[H])O[H])c([H])c(OC([H])([H])[H])c(O[H])c([H])c1[H]
Zagreb
138
37 Flag
37
Chi 3 C
2.13918
Chi 3 P
9.81007
Chi V 0
15.5712
Chi V 1
8.42109
Chi V 2
5.89707
C Count
20
Kappa 1
24.2711
Kappa 2
11.4075
Kappa 3
6.25
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
102.281
Chi 3 Ch
0
Dipole X
-0.52663
Dipole Y
-4.53668
Dipole Z
0.87532
Iac Mean
1.46048
Is Chiral
0
Tcm Name
杜仲
Chi V 3 C
0.74105
Chi V 3 P
4.092
Es Sum D O
0
Es Sum T N
0
E Adj Equ
381.266
E Adj Mag
505.754
Hba Count
3
Hbd Count
3
Iac Total
75.9452
Jurs Rasa
0.61348
Jurs Rncg
0.12181
Jurs Rncs
4.9077
Jurs Rpcg
0.21518
Jurs Rpcs
0
Jurs Rpsa
0.38651
Jurs Sasa
604.321
Jurs Tasa
370.743
Jurs Tpsa
233.579
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
107.425
Shadow Xz
51.6159
Shadow Yz
45.1153
Shadow Nu
2.54563
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/杜仲/Structure/(-)-Threo.mol2
Chi V 3 Ch
0
Dipole Mag
4.65026
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
49.447
Es Sum Ss O
15.853
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.1523
Kappa 2 Am
9.87372
Kappa 3 Am
5.23495
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.623
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.054
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.233
Es Sum Dss C
0
Es Sum S Ch3
2.748
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.142
Jurs Dpsa 3
106.372
Jurs Fnsa 1
0.61512
Jurs Fnsa 2
-1.98629
Jurs Fnsa 3
-0.15238
Jurs Fpsa 1
0.38487
Jurs Fpsa 2
0.39295
Jurs Fpsa 3
0.02364
Jurs Pnsa 1
371.732
Jurs Pnsa 2
-1200.35
Jurs Pnsa 3
-92.0808
Jurs Ppsa 1
232.59
Jurs Ppsa 3
14.2914
Jurs Wnsa 1
224.645
Jurs Wnsa 2
-725.398
Jurs Wnsa 3
-55.6464
Jurs Wpsa 1
140.559
Jurs Wpsa 3
8.63657
Num Pi Bonds
0
Tcm Name En
Eucommia ulmoides
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
130.867
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.828
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.464
Es Sum Sss Nh
0
Es Sum Ssss C
-2.588
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
1.574
Admet Ext Ppb
-4.60718
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
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
24
Num Ring Bonds
12
Organic Count
28
Rad Of Gyration
3.29486
Shadow Xyfrac
0.61981
Shadow Xzfrac
0.61043
Shadow Yzfrac
0.66264
Strain Energy
43.31
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
392.147
Molecular Sasa
610.256
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6713
Shadow Ylength
11.8133
Shadow Zlength
5.76332
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
535.857
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.80729
Admet Solubility
-2.012
Minimized Energy
9.47
Molecular Weight
392.150
Molecular Volume
312.47
Molecular Weight
392.4
Num Macro Chains
0
Molecular Formula
C20H24O8
Molecular Formula
C20H24O8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
212.251
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.866
Admet Ext Hepatotoxic
-9.65362
Admet Unknown Alog P98
0
Molecular Surface Area
408.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
128.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.347
Admet Ext Ppb Applicability#Md
14.1804
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.587
Admet Ext Ppb Applicability#Mdpvalue
4.5e-05
Molecular Fractional Polar Surface Area
0.315
Admet Ext Hepatotoxic Applicability#Md
12.622
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.400