Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5101
- Core Entity Id
- 8860
- Source Entity Count
- 1
- Preferred Name
- 3-o-tiglate derivative
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C16H22O4
- Molecular Weight
- 278.3800
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 73.2670
- Mol Logp
- 3.1280
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 55.7600
- Molecular Volume
- 244.9000
- Alogp
- 3.1280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Tiglate Derivative
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-Tiglate Derivative
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-tiglate derivative
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-tiglate derivative
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-tiglate derivative
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-tiglate derivative
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009383
Tcmsp
MOL000583
Sym Map
SMIT03144
Tcmbank
TCMBANKIN040828
Etcm Ingredient
3-O-tiglate derivative
Itcmdb Generated
ITX-INGREDIENT-BD571FE30175
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
3.12786
Jy
3.28184
Bic
0.81487
Cic
0.53774
Phi
5.62466
Sic
0.87557
Log D
3.128
Sc 0
20
Sc 1
20
Sc 2
28
Type
Other ingredients
Alog P
3.128
Chi 0
15.3365
Chi 1
9.37355
Chi 2
8.24445
Pmi X
168.495
Energy
25.2
Sc 3 C
9
Sc 3 P
35
Zagreb
96
37 Flag
37
Chi 3 C
1.84718
Chi 3 P
7.04503
Chi V 0
12.6885
Chi V 1
6.49858
Chi V 2
4.95391
C Count
16
Kappa 1
18.05
Kappa 2
7.85204
Kappa 3
4.49632
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
79.077
Chi 3 Ch
0
Dipole X
-1.13714
Dipole Y
-0.87535
Dipole Z
-0.0809
Iac Mean
1.34213
Is Chiral
0
Ob Score
73.26773.26726873.26726837
Suppress
0
Admet Bbb
-0.073
Chi V 3 C
0.97911
Chi V 3 P
3.41674
Es Sum D O
11.916
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
3
Hbd Count
1
Iac Total
56.3698
Jurs Rasa
0.85231
Jurs Rncg
0.22915
Jurs Rncs
3.68303
Jurs Rpcg
0.45227
Jurs Rpcs
4.04174
Jurs Rpsa
0.14768
Jurs Sasa
463.888
Jurs Tasa
395.378
Jurs Tpsa
68.5097
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
79.7462
Shadow Xz
44.3173
Shadow Yz
36.6755
Shadow Nu
2.31241
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/16.化湿药(9-9)/佩兰/Structure/3-O-tiglate derivative.mol2
Chi V 3 Ch
0
Dipole Mag
1.4373
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
9.545
Es Sum Ss O
10.796
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.564
Kappa 2 Am
6.79142
Kappa 3 Am
3.76493
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
5.466
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.019
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.693
Es Sum Dss C
0.121
Es Sum S Ch3
8.642
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.896
Jurs Dpsa 3
39.6846
Jurs Fnsa 1
0.76934
Jurs Fnsa 2
-1.31939
Jurs Fnsa 3
-0.06951
Jurs Fpsa 1
0.23065
Jurs Fpsa 2
0.14944
Jurs Fpsa 3
0.01603
Jurs Pnsa 1
356.892
Jurs Pnsa 2
-612.049
Jurs Pnsa 3
-32.2447
Jurs Ppsa 1
106.996
Jurs Ppsa 3
7.43986
Jurs Wnsa 1
165.558
Jurs Wnsa 2
-283.922
Jurs Wnsa 3
-14.958
Jurs Wpsa 1
49.6342
Jurs Wpsa 3
3.45126
Num Pi Bonds
0
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
-0.209
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.91
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.128
Admet Ext Ppb
2.82744
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
1
Es Count Dss C
2
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
22
Num Ring Bonds
6
Organic Count
20
Rad Of Gyration
2.55102
Shadow Xyfrac
0.57042
Shadow Xzfrac
0.59613
Shadow Yzfrac
0.60664
Strain Energy
21.44
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
278.152
Molecular Sasa
492.863
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1114
Shadow Ylength
10.6626
Shadow Zlength
5.66998
Admet Bbb Level
2
Molecular Savol
427.953
Molecule Weight
278.38
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.866456
Admet Solubility
-3.421
Minimized Energy
3.76
Molecular Weight
278.150
Molecular Volume
244.9
Molecular Weight
278.38
Num Macro Chains
0
Molecular Formula
C16H22O4
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
6
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.862
Admet Ext Hepatotoxic
-1.87172
Admet Unknown Alog P98
0
Molecular Surface Area
330.16
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
0.184
Admet Ext Ppb Applicability#Md
14.2909
Fda Maximum Daily Dose (Fdamdd)
0.044
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.3393
Admet Ext Ppb Applicability#Mdpvalue
2.7e-05
Molecular Fractional Polar Surface Area
0.168
Admet Ext Hepatotoxic Applicability#Md
14.9227
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.511