IngredientID 38052

Lycofoline

C16H25NO2

Relationship Network

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 38052
Core Entity Id: 61440
Source Entity Count: 1
Preferred Name: Lycofoline
Name En: Lycofoline
Pubchem Id: 139596702
Smiles Canonical: C[C@@H]1C[C@@H]2CC(=O)[C@@H]3CCCN4CCC[C@@]2(O)[C@]34C1
Molecular Formula: C16H25NO2
Molecular Weight: 263.3810
Inchikey: DBMXKPOCXQNWOQ-UHFFFAOYSA-N
Inchi: InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-15,18-19H,2-3,5-9H2,1H3/t10-,11-,13+,14+,15?,16+/m0/s1
Isomeric Smiles: CC1CC2CC(=O)C3CCCN4C3(C1)C2(CCC4)O
Cas Id
Ob Score
Mol Logp: 1.5488
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6520
Polar Surface Area: 40.5400
Molecular Volume: 232.5500
Alogp: 1.6760

Names

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

Name

12-Epilycodoline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

12-epilycodoline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

12-epilycodoline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lycofoline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lycofoline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lycofoline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pseudoselagine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

pseudoselagine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

东北石杉

Role

TCM_name

Source

TCMBank

Preferred

Name

小接筋草

Role

TCM_name

Source

TCMBank

Preferred

Name

玉柏石松

Role

TCM_name

Source

TCMBank

Preferred

Name

DONG BEI SHI SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIAO JIE JIN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

YU BAI SHI SONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Northeast Clubmos*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Selago-like Climbing Fern

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Tree Clubmoss

Role

TCM_name_en

Source

TCMBank

Preferred

Name

12-Hydroxy-15-methyllycopodan-5-one #

Role

alias

Source

HERB_v2

Preferred

Name

12-Hydroxy-15-methyllycopodan-5-one #

Role

alias

Source

itcmdb_public

Preferred

Name

7163-08-8

Role

alias

Source

HERB_v2

Preferred

Name

7163-08-8

Role

alias

Source

itcmdb_public

Preferred

Name

Alkaloid L 23

Role

alias

Source

HERB_v2

Preferred

Name

Alkaloid L 23

Role

alias

Source

itcmdb_public

Preferred

Name

Alkaloid L 23, from Lycopodium selago

Role

alias

Source

itcmdb_public

Preferred

Name

Alkaloid L 23, from Lycopodium selago

Role

alias

Source

HERB_v2

Preferred

Name

DBMXKPOCXQNWOQ-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

DBMXKPOCXQNWOQ-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

Isolycodolin

Role

alias

Source

itcmdb_public

Preferred

Name

Isolycodolin

Role

alias

Source

HERB_v2

Preferred

Name

Isolycodoline

Role

alias

Source

itcmdb_public

Preferred

Name

Isolycodoline

Role

alias

Source

HERB_v2

Preferred

Name

Pseudoselagin

Role

alias

Source

itcmdb_public

Preferred

Name

Pseudoselagin

Role

alias

Source

HERB_v2

Preferred

Name

Pseudoselagine

Role

alias

Source

HERB_v2

Preferred

Name

Pseudoselagine

Role

alias

Source

itcmdb_public

Preferred

Name

Pseudoseletine

Role

alias

Source

HERB_v2

Preferred

Name

Pseudoseletine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

12-EpilycodolinePseudoselagine东北石杉小接筋草玉柏石松DONG BEI SHI SHANXIAO JIE JIN CAOYU BAI SHI SONGNortheast Clubmos*Selago-like Climbing FernTree Clubmoss12-Hydroxy-15-methyllycopodan-5-one #7163-08-8Alkaloid L 23Alkaloid L 23, from Lycopodium selagoDBMXKPOCXQNWOQ-UHFFFAOYSA-NIsolycodolinIsolycodolinePseudoselaginPseudoseletine

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN000843HBIN033943HBIN041070

Npass

NPC91361

Tcmid

13187180486955

Pub Chem

139596702621853

Tcmbank

TCMBANKIN014055TCMBANKIN030388TCMBANKIN053239TCMBANKIN060438

Etcm Ingredient

Pseudoselagine

Itcmdb Generated

ITX-INGREDIENT-303EE2576A07ITX-INGREDIENT-3F58E3362F46ITX-INGREDIENT-4AC479726D2AITX-INGREDIENT-F44E87E9CD56

Attributes

Merged source attributes and domain-specific metadata.

3.68188

1.84862

1.89863

Bic

0.81393

Cic

0.56604

Phi

2.4823

Sic

0.86674

Log D

0.115

Sc 0

Sc 1

Sc 2

Alog P

1.676

Chi 0

13.2507

Chi 1

9.07715

Chi 2

9.03929

In Ch I

InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-15,18-19H,2-3,5-9H2,1H3/t10-,11-,13+,14+,15?,16+/m0/s1InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3

Mol Wt

263.3809999999999263.381

Pmi X

141.605

Energy

27.31

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])[C@](O[H])([C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C3=O)[C@]2([C@@]3([H])C([H])([H])C([H])([H])C4([H])[H])N4C([H])([H])C1([H])[H]CC1CC2CC(=O)C3CCCN4C3(C1)C2(CCC4)O

Zagreb

116

Chi 3 C

1.96351

Chi 3 P

8.38723

Chi V 0

11.8987

Chi V 1

8.07907

Chi V 2

7.54628

Kappa 1

12.719

Kappa 2

4.01388

Kappa 3

1.41828

Mol Log P

1.54881.981

Sc 3 Ch

Alog P Mr

74.104

Chi 3 Ch

Dipole X

-0.14027

Dipole Y

-1.60854

Dipole Z

-2.13144

Iac Mean

1.32087

In Ch Ikey

DBMXKPOCXQNWOQ-UHFFFAOYSA-NPXIJNOBGBVEBHU-CZHUZMNRSA-N

Is Chiral

Tcm Name

东北石杉小接筋草玉柏石松

Admet Bbb

-0.292

Chi V 3 C

1.40412

Chi V 3 P

6.65537

Es Sum D O

12.579

Es Sum T N

E Adj Equ

293.657

E Adj Mag

444.235

Hba Count

Hbd Count

Iac Total

58.1186

Jurs Rasa

0.80351

Jurs Rncg

0.2976

Jurs Rncs

7.97169

Jurs Rpcg

0.41044

Jurs Rpcs

0.09913

Jurs Rpsa

0.19648

Jurs Sasa

393.168

Jurs Tasa

315.916

Jurs Tpsa

77.2515

Num Atoms

Num Bonds

Num Rings

Shadow Xy

52.9477

Shadow Xz

49.8636

Shadow Yz

42.1683

Shadow Nu

1.30671

Tcm Name2

DONG BEI SHI SHANXIAO JIE JIN CAOYU BAI SHI SONG

V Adj Equ

193.045

V Adj Mag

240.215

Mol2 Path

/TCM_database/2003_3d_all/7105.mol2/TCM_database/2007_3d_all/06956.mol2/TCM_database/2007_3d_all/13194.mol2

Reference

54126660

Chi V 3 Ch

Dipole Mag

2.67396

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

11.508

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.3397

Kappa 2 Am

3.8221

Kappa 3 Am

1.33499

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

Es Sum Dss C

0.452

Es Sum S Ch3

2.315

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.518

Jurs Dpsa 1

-327.473

Jurs Dpsa 3

35.5889

Jurs Fnsa 1

0.91645

Jurs Fnsa 2

-1.19363

Jurs Fnsa 3

-0.08906

Jurs Fpsa 1

0.08354

Jurs Fpsa 2

0.02805

Jurs Fpsa 3

0.00146

Jurs Pnsa 1

360.32

Jurs Pnsa 2

-469.293

Jurs Pnsa 3

-35.0121

Jurs Ppsa 1

32.8476

Jurs Ppsa 3

0.57683

Jurs Wnsa 1

141.666

Jurs Wnsa 2

-184.511

Jurs Wnsa 3

-13.7656

Jurs Wpsa 1

12.9146

Jurs Wpsa 3

0.22679

Num Pi Bonds

Tcm Name En

Northeast Clubmos*Selago-like Climbing FernTree Clubmoss

Admet Psa 2 D

41.468

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

9.067

Es Sum Ss Nh2

Es Sum Sss Ch

0.991

Es Sum Sss Nh

Es Sum Ssss C

-0.766

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.676

Admet Ext Ppb

-2.23175

Drug Likeness

0.6520.726

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

1.92343

Shadow Xyfrac

0.67708

Shadow Xzfrac

0.7224

Shadow Yzfrac

0.70463

Strain Energy

8.41

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

263.189

Molecular Sasa

433.499

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.4971

Shadow Ylength

8.23405

Shadow Zlength

7.26789

Admet Bbb Level

Isomeric Smiles

CC1CC2CC(=O)C3CCCN4C3(C1)C2(CCC4)OC[C@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1O)C[C@H]4O

Molecular Savol

369.838

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.61784

Admet Solubility

-3.125

Canonical Smiles

CC1CC23C4CCCN2CCC=C3C(C1O)CC4OCC1CC2CC(=O)C3CCCN4C3(C1)C2(CCC4)O

Herb Alias Names

IsolycodolinIsolycodolinePseudoselaginPseudoselaginePseudoseletineAlkaloid L 23DBMXKPOCXQNWOQ-UHFFFAOYSA-NAlkaloid L 23, from Lycopodium selago12-Hydroxy-15-methyllycopodan-5-one #

Minimized Energy

18.9

Molecular Weight

263.190

Molecular Volume

232.55

Molecular Weight

263.37 g/mol263.375

Num Macro Chains

Molecular Formula

C16H25NO2

Molecular Formula

C16H25NO2

Molecular Formula

C16H25NO2

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

74.1172

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.996

Admet Ext Hepatotoxic

-8.68816

Admet Unknown Alog P98

Molecular Surface Area

264.07

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

40.54

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.17

Admet Ext Ppb Applicability#Md

10.3244

Fda Maximum Daily Dose (Fdamdd)

0.937

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.2344

Admet Ext Ppb Applicability#Mdpvalue

0.806735

Molecular Fractional Polar Surface Area

0.153

Admet Ext Hepatotoxic Applicability#Md

8.92786

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.014187

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.4936

Quantitative Estimate Of Drug Likeness（Qed）

0.726