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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2204
- Core Entity Id
- 5639
- Source Entity Count
- 1
- Preferred Name
- 2-methylbutyryloxy moiety
- Name En
- Pubchem Id
- 163086395
- Smiles Canonical
- CC[C@H](C)C(=O)OC[C@@](C)(OC)c1ccc(C)cc1O
- Molecular Formula
- C16H24O4
- Molecular Weight
- 280.3590
- Inchikey
- QREHUYSRIVVQLJ-BLLLJJGKSA-N
- Inchi
- InChI=1S/C16H24O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h7-9,12,17H,6,10H2,1-5H3/t12-,16+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 68.5409
- Mol Logp
- 3.5370
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 55.7600
- Molecular Volume
- 253.4700
- Alogp
- 3.5370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylbutyryloxy Moiety
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylbutyryloxy Moiety
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methylbutyryloxy moiety
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylbutyryloxy moiety
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methylbutyryloxy moiety
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylbutyryloxy moiety
Role
preferred
Source
TCMBank
Preferred
Yes
Name
佩兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eupatorium fortunei
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.
佩兰Eupatorium fortunei16.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006035
Tcmsp
MOL000580
Sym Map
SMIT03141
Tcmbank
TCMBANKIN046605
Etcm Ingredient
2-methylbutyryloxy moiety
Itcmdb Generated
ITX-INGREDIENT-0C6A7CC16A8A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
2.77855
Jy
2.92315
Bic
0.82534
Cic
0.53774
Phi
5.86593
Sic
0.87557
Log D
3.537
Sc 0
20
Sc 1
20
Sc 2
28
Type
Other ingredients
Alog P
3.537
Chi 0
15.3365
Chi 1
9.33555
Chi 2
8.41107
Pmi X
99.4377
Energy
29.84
Sc 3 C
9
Sc 3 P
34
Smiles
c1([H])c(C([H])([H])[H])c([H])c(O[H])c([C@@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])OC([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)c1[H]
Zagreb
96
37 Flag
37
Chi 3 C
1.91621
Chi 3 P
6.9205
Chi V 0
12.8956
Chi V 1
6.85587
Chi V 2
5.37258
C Count
16
Kappa 1
18.05
Kappa 2
7.85204
Kappa 3
4.7647
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.914
Chi 3 Ch
0
Dipole X
-2.60353
Dipole Y
1.68598
Dipole Z
-0.47345
Iac Mean
1.32217
Is Chiral
0
Ob Score
68.54093168.5409311268.541
Suppress
0
Tcm Name
佩兰
Admet Bbb
0.053
Chi V 3 C
1.05096
Chi V 3 P
3.6781
Es Sum D O
11.766
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
3
Hbd Count
1
Iac Total
58.1759
Jurs Rasa
0.83104
Jurs Rncg
0.21456
Jurs Rncs
3.21858
Jurs Rpcg
0.41088
Jurs Rpcs
2.87795
Jurs Rpsa
0.16895
Jurs Sasa
481.573
Jurs Tasa
400.209
Jurs Tpsa
81.3637
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
80.0877
Shadow Xz
54.1482
Shadow Yz
32.5496
Shadow Nu
2.74738
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/16.化湿药(9-9)/佩兰/Structure/2-methylbutyryloxy moiety.mol2
Chi V 3 Ch
0
Dipole Mag
3.13767
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
10.058
Es Sum Ss O
10.786
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8233
Kappa 2 Am
6.97359
Kappa 3 Am
4.12995
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.358
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.72
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.248
Es Sum S Ch3
8.997
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.742
Jurs Dpsa 3
45.0105
Jurs Fnsa 1
0.81744
Jurs Fnsa 2
-1.41438
Jurs Fnsa 3
-0.08216
Jurs Fpsa 1
0.18255
Jurs Fpsa 2
0.11718
Jurs Fpsa 3
0.0113
Jurs Pnsa 1
393.657
Jurs Pnsa 2
-681.127
Jurs Pnsa 3
-39.5648
Jurs Ppsa 1
87.9155
Jurs Ppsa 3
5.4457
Jurs Wnsa 1
189.574
Jurs Wnsa 2
-328.012
Jurs Wnsa 3
-19.0533
Jurs Wpsa 1
42.3377
Jurs Wpsa 3
2.6225
Num Pi Bonds
0
Tcm Name En
Eupatorium fortunei
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.807
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.137
Es Sum Sss Nh
0
Es Sum Ssss C
-0.861
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.537
Admet Ext Ppb
3.7721
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
5
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
6
Organic Count
20
Rad Of Gyration
2.91333
Shadow Xyfrac
0.58745
Shadow Xzfrac
0.61108
Shadow Yzfrac
0.65595
Strain Energy
23.49
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
280.167
Molecular Sasa
497.167
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6027
Shadow Ylength
8.73755
Shadow Zlength
5.67911
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
1
Molecular Savol
429.255
Molecule Weight
280.4
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.3741
Admet Solubility
-3.635
Minimized Energy
6.35
Molecular Weight
280.170
Molecular Volume
253.47
Molecular Weight
280.359
Num Macro Chains
0
Molecular Formula
C16H24O4
Molecular Formula
C16H24O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.829
Admet Ext Hepatotoxic
-4.15538
Admet Unknown Alog P98
0
Molecular Surface Area
332.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
11.5209
Fda Maximum Daily Dose (Fdamdd)
0.086
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.6066
Admet Ext Ppb Applicability#Mdpvalue
0.239807
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
12.4227
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.813