IngredientID 7307

58924_fluka

C12H18N2O2

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Herb: 10Ingredient: 1Target: 8Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7307
Core Entity Id: 11304
Source Entity Count: 1
Preferred Name: 58924_fluka
Name En
Pubchem Id: 11127402
Smiles Canonical: CN1CC(CC(C1)C2=CC=CC(=O)N2)CO
Molecular Formula: C12H18N2O2
Molecular Weight: 204.3570
Inchikey: CQUAYTJDLQBXCQ-NHYWBVRUSA-N
Inchi: InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16)/t9-,10+/m1/s1
Isomeric Smiles: CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C
Cas Id: 1135-66-6
Ob Score: 46.3159
Mol Logp: 0.4025
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 0
Drug Likeness: 0.5070
Polar Surface Area: 52.5700
Molecular Volume: 183.8400
Alogp: -0.3660

Names

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

Name

6-[(3S,5R)-1-Methyl-5-Methylol-3-Piperidyl]-2-Pyridone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

58924_FLUKA

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

58924_FLUKA

Role

preferred

Source

TCMBank

Preferred

Yes

Name

58924_Fluka

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

58924_fluka

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

58924_fluka

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6-[(3S,5R)-1-Methyl-5-Methylol-3-Piperidyl]-2-Pyridone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6-[(3S,5R)-1-methyl-5-methylol-3-piperidyl]-2-pyridone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6-[(3s,5r)-1-methyl-5-methylol-3-piperidyl]-2-pyridone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6-[(3s,5r)-1-methyl-5-methylol-3-piperidyl]-2-pyridone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kuraramine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

kuraramine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

苦参

Role

TCM_name

Source

TCMBank

Preferred

Name

KU SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lightyellow Sophora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R)-2,2,7,7-Tetramethyltricyclo[6.2.1.01.6]undec-5-ene

Role

alias

Source

TCMBank

Preferred

Name

(−)-Isolongifolene

Role

alias

Source

TCMBank

Preferred

Name

1135-66-6

Role

alias

Source

HERB_v2

Preferred

Name

1135-66-6

Role

alias

Source

itcmdb_public

Preferred

Name

6-[(3S,5R)-5-(hydroxymethyl)-1-methyl-3-piperidinyl]-1H-pyridin-2-one

Role

alias

Source

TCMBank

Preferred

Name

6-[(3S,5R)-5-(hydroxymethyl)-1-methyl-3-piperidyl]-1H-pyridin-2-one

Role

alias

Source

TCMBank

Preferred

Name

6-[(3S,5R)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

6-[(3S,5R)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one

Role

alias

Source

TCMBank

Preferred

Name

6-[(3S,5R)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one

Role

alias

Source

HERB_v2

Preferred

Name

79659-61-3

Role

alias

Source

HERB_v2

Preferred

Name

79659-61-3

Role

alias

Source

itcmdb_public

Preferred

Name

E0LN4V7EY4

Role

alias

Source

itcmdb_public

Preferred

Name

E0LN4V7EY4

Role

alias

Source

HERB_v2

Preferred

Name

Isolongifolene

Role

alias

Source

HERB_v2

Preferred

Name

Kuraramine

Role

alias

Source

HERB_v2

Preferred

Name

Kuraramine

Role

alias

Source

itcmdb_public

Preferred

Name

PX6N25M90H

Role

alias

Source

itcmdb_public

Preferred

Name

PX6N25M90H

Role

alias

Source

HERB_v2

Preferred

Name

UNII-PX6N25M90H

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-PX6N25M90H

Role

alias

Source

HERB_v2

Preferred

Name

iso-Longifolene

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,4,5,6,7-Hexahydro-1,1,5,5-Tetramethyl-2H-2,4-Methanophthalene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1,3,4,5,6,7-Hexahydro-1,1,5,5-tetramethyl-2H-2,4-methanophthalene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2h-2,4-methanophthalene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

五味子(北五味子)

Role

TCM_name

Source

TCMBank

Preferred

Name

WU WEI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese MagnoIiavine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

五味子(北五味子); 五味子

Role

TCM_name

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

6-[(3S,5R)-1-Methyl-5-Methylol-3-Piperidyl]-2-PyridoneKuraramine苦参KU SHENLightyellow Sophora(1R)-2,2,7,7-Tetramethyltricyclo[6.2.1.01.6]undec-5-ene(−)-Isolongifolene1135-66-66-[(3S,5R)-5-(hydroxymethyl)-1-methyl-3-piperidinyl]-1H-pyridin-2-one6-[(3S,5R)-5-(hydroxymethyl)-1-methyl-3-piperidyl]-1H-pyridin-2-one6-[(3S,5R)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one79659-61-3E0LN4V7EY4IsolongifolenePX6N25M90HUNII-PX6N25M90Hiso-Longifolene1,3,4,5,6,7-Hexahydro-1,1,5,5-Tetramethyl-2H-2,4-Methanophthalene五味子(北五味子)WU WEI ZIChinese MagnoIiavine五味子(北五味子); 五味子

Cross References

Trusted external identifiers retained for this final record.

Cas

1135-66-6

Herb

HBIN011334HBIN012020HBIN032363HBIN001019HBIN030904

Npass

NPC200129NPC9342

Tcmid

115071233631098

Tcmsp

MOL000673MOL004055

Sym Map

SMIT03219SMIT06037SMIT16208SMIT20102SMIT24694

Tcm Id

3126

Pub Chem

111274021144739457342421

Tcmbank

TCMBANKIN002453TCMBANKIN029623TCMBANKIN054491TCMBANKIN061306TCMBANKIN038102TCMBANKIN018102TCMBANKIN056237

Etcm Ingredient

58924_FLUKA1,3,4,5,6,7-Hexahydro-1,1,5,5-tetramethyl-2H-2,4-methanophthalene

Itcmdb Generated

ITX-INGREDIENT-0FD024C81D62ITX-INGREDIENT-57892A00F130ITX-INGREDIENT-AA537E3EB122ITX-INGREDIENT-835BDA984A7AITX-INGREDIENT-F4A9573029CAITX-INGREDIENT-1951DEA57AB5ITX-INGREDIENT-BC1A75FEF9C1

Attributes

Merged source attributes and domain-specific metadata.

3.70281

1.99367

2.07465

Bic

0.85675

Cic

0.29718

Phi

3.40977

Sic

0.9257

Log D

-1.775

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.366

Chi 0

11.5436

Chi 1

7.68587

Chi 2

6.87848

In Ch I

InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16)/t9-,10+/m1/s1InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1

Mol Wt

204.357222.288

Pmi X

93.8122

Cas Id

1135-66-6

Energy

2.52

Sc 3 C

Sc 3 P

Smiles

CN1CC(CC(C1)C2=CC=CC(=O)N2)COO([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(C2=C([H])C([H])=C([H])C(=O)N2[H])C([H])([H])N(C([H])([H])[H])C1([H])[H]

Zagreb

Chi 3 C

1.1148

Chi 3 P

5.29787

Chi V 0

9.51785

Chi V 1

5.67395

Chi V 2

4.67281

Kappa 1

12.4567

Kappa 2

5.55765

Kappa 3

3.25

Mol Log P

0.40249999999999994.559100000000003

Sc 3 Ch

Version

v1,v2

Alog P Mr

65.662

Chi 3 Ch

Dipole X

-2.72421

Dipole Y

-4.044

Dipole Z

0.33374

Iac Mean

1.49692

In Ch Ikey

CQUAYTJDLQBXCQ-NHYWBVRUSA-NCUHBAHMWNDOHGZ-ZJUUUORDSA-N

Is Chiral

Ob Score

46.3158885346.31588946.31669.55269.5520669.5520604

Suppress

Tcm Name

苦参

Admet Bbb

-1.126

Chi V 3 C

0.71432

Chi V 3 P

3.20872

Es Sum D O

11.246

Es Sum T N

E Adj Equ

182.74

E Adj Mag

254.084

Hba Count

Hbd Count

Iac Total

50.8955

Jurs Rasa

0.67974

Jurs Rncg

0.28

Jurs Rncs

13.5607

Jurs Rpcg

0.74645

Jurs Rpcs

6.49041

Jurs Rpsa

0.32025

Jurs Sasa

393.695

Jurs Tasa

267.611

Jurs Tpsa

126.084

Num Atoms

Num Bonds

Num Rings

Shadow Xy

63.386

Shadow Xz

32.5594

Shadow Yz

28.9888

Shadow Nu

2.39409

Tcm Name2

KU SHEN

V Adj Equ

144.666

V Adj Mag

172.974

Mol2 Path

/TCM_database/2003_3d_all/4751.mol2

Reference

Chi V 3 Ch

Dipole Mag

4.88738

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.229

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.3582

Kappa 2 Am

4.80325

Kappa 3 Am

2.72315

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

5.273

Es Sum Dss C

0.934

Es Sum S Ch3

2.051

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

2.878

Es Sum Sss N

2.208

Jurs Dpsa 1

-131.397

Jurs Dpsa 3

46.8855

Jurs Fnsa 1

0.66687

Jurs Fnsa 2

-0.94318

Jurs Fnsa 3

-0.10864

Jurs Fpsa 1

0.33312

Jurs Fpsa 2

0.10694

Jurs Fpsa 3

0.01045

Jurs Pnsa 1

262.546

Jurs Pnsa 2

-371.323

Jurs Pnsa 3

-42.7688

Jurs Ppsa 1

131.149

Jurs Ppsa 3

4.11673

Jurs Wnsa 1

103.363

Jurs Wnsa 2

-146.188

Jurs Wnsa 3

-16.8378

Jurs Wpsa 1

51.6326

Jurs Wpsa 3

1.62073

Num Pi Bonds

Tcm Name En

Lightyellow Sophora

Admet Psa 2 D

54.278

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

3.04

Es Sum Ss Nh2

Es Sum Sss Ch

0.636

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.366

Admet Ext Ppb

-6.81482

Drug Likeness

0.5070.761

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.29212

Shadow Xyfrac

0.65274

Shadow Xzfrac

0.71955

Shadow Yzfrac

0.7147

Strain Energy

3.53

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

222.137

Molecular Sasa

417.276

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.4082

Shadow Ylength

9.32975

Shadow Zlength

4.34746

Admet Bbb Level

Isomeric Smiles

CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)CCN1C[C@@H](C[C@@H](C1)C2=CC=CC(=O)N2)CO

Molecular Savol

362.713

Molecule Weight

204.39222.32

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.58195

Admet Solubility

-0.529

Canonical Smiles

CC1(CCC=C2C13CCC(C3)C2(C)C)CCN1CC(CC(C1)C2=CC=CC(=O)N2)CO

Herb Alias Names

Isolongifolene(-)-Isolongifolene1135-66-6iso-Longifolene(+/-)-IsolongifoleneIsolongifolene, (-)-Isolongifolene, (+/-)-PX6N25M90HE0LN4V7EY4UNII-PX6N25M90H

Minimized Energy

-1.01

Molecular Weight

204.190

Molecular Volume

183.84

Molecular Weight

204.35222.28 g/mol222.284

Molecule Formula

C12H18N2O2

Num Macro Chains

Molecular Formula

C15H24

Molecular Formula

C12H18N2O2C15H24

Molecular Formula

C12H18N2O2C15H24

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

89.2045

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.084

Admet Ext Hepatotoxic

-3.96519

Admet Unknown Alog P98

Molecular Surface Area

238.92

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

52.57

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.213

Admet Ext Ppb Applicability#Md

11.8652

Fda Maximum Daily Dose (Fdamdd)

0.889

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.073

Admet Ext Ppb Applicability#Mdpvalue

0.126446

Molecular Fractional Polar Surface Area

0.22

Admet Ext Hepatotoxic Applicability#Md

9.238

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.002517

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.341497

Quantitative Estimate Of Drug Likeness（Qed）

0.507