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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2823
- Core Entity Id
- 6326
- Source Entity Count
- 1
- Preferred Name
- (2s*,7s*)-(2)-octane-1,2,7,8-tetrol
- Name En
- Pubchem Id
- 10910128
- Smiles Canonical
- OC[C@@H](O)CCCC[C@H](O)CO
- Molecular Formula
- C8H18O4
- Molecular Weight
- 178.2280
- Inchikey
- TZSZOUXLMCRLSU-YUMQZZPRSA-N
- Inchi
- InChI=1S/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2/t7-,8-/m0/s1
- Isomeric Smiles
- C(CC[C@@H](CO)O)C[C@@H](CO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7468
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3870
- Polar Surface Area
- 80.9200
- Molecular Volume
- 156.7500
- Alogp
- -0.3640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S*,7S*)-(2)-Octane-1,2,7,8-tetrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,7S)-(2)-Octane-1,2,7,8-tetrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s*,7s*)-(2)-octane-1,2,7,8-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s*,7s*)-(2)-octane-1,2,7,8-tetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
砂仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Villous amomum fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,7S)-(2)-Octane-1,2,7,8-tetrol砂仁Villous amomum fruit16.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006792
Tcmid
15966
Pub Chem
10910128
Tcmbank
TCMBANKIN019684
Etcm Ingredient
(2S*,7S*)-(2)-Octane-1,2,7,8-tetrol
Itcmdb Generated
ITX-INGREDIENT-1F482E286B88ITX-INGREDIENT-F58FE5A9A1C4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.98177
Jy
3.13532
Bic
0.74722
Cic
0.99999
Phi
7.38731
Sic
0.72105
Log D
-0.364
Sc 0
12
Sc 1
11
Sc 2
12
Alog P
-0.364
Chi 0
9.39734
Chi 1
5.7019
Chi 2
4.31129
In Ch I
InChI=1S/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2/t7-,8-/m0/s1
Mol Wt
178.228
Pmi X
17.2705
Energy
1.01
Sc 3 C
2
Sc 3 P
11
Smiles
O([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])O[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
3.03769
Chi V 0
7.18619
Chi V 1
4.28184
Chi V 2
2.95725
C Count
8
Kappa 1
12
Kappa 2
7.63888
Kappa 3
7.43801
Mol Log P
-0.7467999999999998
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
45.189
Chi 3 Ch
0
Dipole X
0.0001
Dipole Y
-0.00017
Dipole Z
-1.24902
Iac Mean
1.33826
In Ch Ikey
TZSZOUXLMCRLSU-YUMQZZPRSA-N
Is Chiral
0
Tcm Name
砂仁
Admet Bbb
-1.584
Chi V 3 C
0.25819
Chi V 3 P
1.74619
Es Sum D O
0
Es Sum T N
0
E Adj Equ
86.9518
E Adj Mag
110.039
Hba Count
0
Hbd Count
4
Iac Total
40.1481
Jurs Rasa
0.5064
Jurs Rncg
0.22893
Jurs Rncs
11.2835
Jurs Rpcg
0.26367
Jurs Rpcs
3.24787
Jurs Rpsa
0.49359
Jurs Sasa
367.722
Jurs Tasa
186.217
Jurs Tpsa
181.506
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
51.3081
Shadow Xz
44.9504
Shadow Yz
17.6016
Shadow Nu
3.16634
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/16.化湿药(9-9)/砂仁/Structure/(2S,7S)-(2)-Octane-1,2,7,8-tetrol.mol2
Chi V 3 Ch
0
Dipole Mag
1.24901
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
34.737
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.84
Kappa 2 Am
7.48714
Kappa 3 Am
7.28423
Num Hdonors
4
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-178.849
Jurs Dpsa 3
81.3291
Jurs Fnsa 1
0.74318
Jurs Fnsa 2
-1.27784
Jurs Fnsa 3
-0.2029
Jurs Fpsa 1
0.25681
Jurs Fpsa 2
0.07509
Jurs Fpsa 3
0.01827
Jurs Pnsa 1
273.286
Jurs Pnsa 2
-469.89
Jurs Pnsa 3
-74.6076
Jurs Ppsa 1
94.4367
Jurs Ppsa 3
6.72146
Jurs Wnsa 1
100.493
Jurs Wnsa 2
-172.789
Jurs Wnsa 3
-27.4349
Jurs Wpsa 1
34.7265
Jurs Wpsa 3
2.47163
Num Pi Bonds
0
Tcm Name En
Villous amomum fruit
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
83.262
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.214
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.285
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
-0.364
Admet Ext Ppb
-7.70132
Drug Likeness
0.387
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
0
Es Count Dss C
0
Es Count S Ch3
0
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
3.18813
Shadow Xyfrac
0.69379
Shadow Xzfrac
0.70789
Shadow Yzfrac
0.75362
Strain Energy
1.96
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
178.121
Molecular Sasa
376.996
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1794
Shadow Ylength
5.2155
Shadow Zlength
4.47818
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
C(CC[C@@H](CO)O)C[C@@H](CO)O
Molecular Savol
323.118
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.56576
Admet Solubility
1.668
Canonical Smiles
C(CCC(CO)O)CC(CO)O
Minimized Energy
-0.95
Molecular Weight
178.120
Molecular Volume
156.75
Molecular Weight
178.226
Num Macro Chains
0
Molecular Formula
C8H18O4
Molecular Formula
C8H18O4
Molecular Formula
C8H18O4
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
2
Molecular Solubility
-0.382
Admet Ext Hepatotoxic
-5.52721
Admet Unknown Alog P98
0
Molecular Surface Area
207.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
80.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.42
Admet Ext Ppb Applicability#Md
9.49872
Fda Maximum Daily Dose (Fdamdd)
0.040
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6455
Admet Ext Ppb Applicability#Mdpvalue
0.977618
Molecular Fractional Polar Surface Area
0.39
Admet Ext Hepatotoxic Applicability#Md
5.81942
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006231
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999995
Quantitative Estimate Of Drug Likeness（Qed）
0.387