ITCMDBv1
IngredientID 55833

Polygodial

C15H22O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
55833
Core Entity Id
98844
Source Entity Count
1
Preferred Name
Polygodial
Name En
Pubchem Id
5320665
Smiles Canonical
CC1(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)[C@@H]2C=O
Molecular Formula
C15H22O2
Molecular Weight
234.3340
Inchikey
AZJUJOFIHHNCSV-GUTXKFCHSA-N
Inchi
InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.8190
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
34.1400
Molecular Volume
209.2200
Alogp
2.8190

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Polygodial
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Polygodial
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygodial
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polygodial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red-knees
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

水蓼SHUI LIAORed-knees

Cross References

Trusted external identifiers retained for this final record.

Sym Map
SMIT26200
Tcmbank
TCMBANKIN054110
Etcm Ingredient
Polygodial
Itcmdb Generated
ITX-INGREDIENT-24EF49BC675BITX-INGREDIENT-7815323A5541ITX-INGREDIENT-EA9B19666A66

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57246
Jx
2.42436
Jy
2.45918
Bic
0.81334
Cic
0.51499
Phi
3.00589
Sic
0.874
Log D
2.819
Sc 0
17
Sc 1
18
Sc 2
28
Type
Other ingredients
Alog P
2.819
Chi 0
12.6818
Chi 1
7.95367
Chi 2
7.66095
Pmi X
89.1125
Energy
12.82
Sc 3 C
11
Sc 3 P
39
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])=O)C(C(=O)[H])=C([H])C2([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Zagreb
92
Chi 3 C
2.12982
Chi 3 P
6.48236
Chi V 0
11.0317
Chi V 1
6.56039
Chi V 2
6.57197
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.0618
Sc 3 Ch
0
Version
v2
Alog P Mr
69.106
Chi 3 Ch
0
Dipole X
-0.87087
Dipole Y
-2.90256
Dipole Z
0.20716
Iac Mean
1.21589
Is Chiral
0
Suppress
0
Tcm Name
水蓼
Admet Bbb
0.17
Chi V 3 C
2.02486
Chi V 3 P
5.20694
Es Sum D O
22.48
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.76343
Jurs Rncg
0.27335
Jurs Rncs
12.8285
Jurs Rpcg
0.45362
Jurs Rpcs
12.2711
Jurs Rpsa
0.23656
Jurs Sasa
397.673
Jurs Tasa
303.598
Jurs Tpsa
94.0743
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
55.9286
Shadow Xz
46.6735
Shadow Yz
35.8746
Shadow Nu
1.44946
Tcm Name2
SHUI LIAO
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/6972.mol2
Reference
6,658, 1521.
Chi V 3 Ch
0
Dipole Mag
3.03746
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5347
Kappa 2 Am
4.0767
Kappa 3 Am
1.77919
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.862
Es Sum Dss C
0.705
Es Sum S Ch3
6.807
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-298.164
Jurs Dpsa 3
48.5806
Jurs Fnsa 1
0.87488
Jurs Fnsa 2
-0.96866
Jurs Fnsa 3
-0.10616
Jurs Fpsa 1
0.12511
Jurs Fpsa 2
0.04025
Jurs Fpsa 3
0.016
Jurs Pnsa 1
347.918
Jurs Pnsa 2
-385.208
Jurs Pnsa 3
-42.2145
Jurs Ppsa 1
49.7544
Jurs Ppsa 3
6.36607
Jurs Wnsa 1
138.358
Jurs Wnsa 2
-153.187
Jurs Wnsa 3
-16.7876
Jurs Wpsa 1
19.786
Jurs Wpsa 3
2.53161
Num Pi Bonds
0
Tcm Name En
Red-knees
Admet Psa 2 D
34.601
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.399
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.32
Es Sum Sss Nh
0
Es Sum Ssss C
0.257
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.819
Admet Ext Ppb
0.776748
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
3
Es Count Dss C
1
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
22
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.02373
Shadow Xyfrac
0.71449
Shadow Xzfrac
0.61499
Shadow Yzfrac
0.66429
Strain Energy
4.75
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
421.565
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4883
Shadow Ylength
7.46326
Shadow Zlength
7.23597
Admet Bbb Level
1
Molecular Savol
364.385
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.178581
Admet Solubility
-4.028
Minimized Energy
8.07
Molecular Weight
234.160
Molecular Volume
209.22
Molecular Weight
234.334
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.336
Admet Ext Hepatotoxic
-6.97258
Admet Unknown Alog P98
0
Molecular Surface Area
274.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
9.05092
Fda Maximum Daily Dose (Fdamdd)
0.939
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.78919
Admet Ext Ppb Applicability#Mdpvalue
0.995938
Molecular Fractional Polar Surface Area
0.124
Admet Ext Hepatotoxic Applicability#Md
8.46289
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.157193
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.721456
Quantitative Estimate Of Drug Likeness（Qed）
0.688