IngredientID 13305

C10328

C18H25NO5

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Herb: 10Ingredient: 1Target: 6Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13305
Core Entity Id: 17957
Source Entity Count: 1
Preferred Name: C10328
Name En
Pubchem Id: 133562009
Smiles Canonical: C/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
Molecular Formula: C18H25NO5
Molecular Weight: 335.4000
Inchikey: HKODIGSRFALUTA-IKZAEVNJSA-N
Inchi: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1
Isomeric Smiles: C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
Cas Id: 480-79-5
Ob Score: 23.3636
Mol Logp: 1.1928
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 0
Drug Likeness: 0.4070
Polar Surface Area: 76.0700
Molecular Volume: 277.4800
Alogp: 1.8040

Names

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

Name

C10328

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Integerrimine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

C10328

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

C10328

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

C10328

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

C10328

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Integerrimine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Integerrimine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Integerrimine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Integerrimine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

integerrimine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

牛津金钱草;全缘千里光;巴西千里光;密参千里光;光叶猪屎豆;芽棵被千里光;泉源千里光;弥散千里光;短花猪屎豆;光叶猪屎豆

Role

TCM_name

Source

TCMBank

Preferred

Name

NIU JIN QIAN LI GUANG;QUAN YUAN QIAN LI GUANG;YA KE BEI QIAN LI GYANG;BA XI QIAN LI GUANG;MI SAN QIAN LI GUANG;GUANG YE ZHU SHI DOU;YA KE BEI QIAN LI GUANG;QUAN YUAN QIAN LI GUANG;MI SAN QIAN LI GUANG;DUAN HUA ZHU SHI DOU;GUANG YE ZHU SHI DOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oxford Ragwort;Entire GroundseI;BraziIian GroundseI*;Faber GroundseI ;Shackshack Crotalaria;Alpine Groundsel*;Entire Groundsel;Faber Groundsel;Shortflower Crotalaria*;Shackshack Crotalaria

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Integerrimine

Role

alias

Source

itcmdb_public

Preferred

Name

(15E)-12-Hydroxysenecionan-11,16-dione

Role

alias

Source

HERB_v2

Preferred

Name

(15E)-12-Hydroxysenecionan-11,16-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(15E)-12-Hydroxysenecionan-11,16-dione

Role

alias

Source

TCMBank

Preferred

Name

480-79-5

Role

alias

Source

itcmdb_public

Preferred

Name

480-79-5

Role

alias

Source

TCMBank

Preferred

Name

480-79-5

Role

alias

Source

HERB_v2

Preferred

Name

Inegerrimine

Role

alias

Source

HERB_v2

Preferred

Name

Inegerrimine

Role

alias

Source

itcmdb_public

Preferred

Name

Integerrimine

Role

alias

Source

HERB_v2

Preferred

Name

Intergerrimine

Role

alias

Source

itcmdb_public

Preferred

Name

Intergerrimine

Role

alias

Source

HERB_v2

Preferred

Name

NSC 79540

Role

alias

Source

HERB_v2

Preferred

Name

NSC 79540

Role

alias

Source

TCMBank

Preferred

Name

NSC 79540

Role

alias

Source

itcmdb_public

Preferred

Name

Senecionan-11,16-dione, 12-hydroxy-, (15E)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Squalidin

Role

alias

Source

HERB_v2

Preferred

Name

Squalidin

Role

alias

Source

itcmdb_public

Preferred

Name

Squalidine

Role

alias

Source

itcmdb_public

Preferred

Name

Squalidine

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3179A6U4PN

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3179A6U4PN

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Integerrimine牛津金钱草;全缘千里光;巴西千里光;密参千里光;光叶猪屎豆;芽棵被千里光;泉源千里光;弥散千里光;短花猪屎豆;光叶猪屎豆NIU JIN QIAN LI GUANG;QUAN YUAN QIAN LI GUANG;YA KE BEI QIAN LI GYANG;BA XI QIAN LI GUANG;MI SAN QIAN LI GUANG;GUANG YE ZHU SHI DOU;YA KE BEI QIAN LI GUANG;QUAN YUAN QIAN LI GUANG;MI SAN QIAN LI GUANG;DUAN HUA ZHU SHI DOU;GUANG YE ZHU SHI DOUOxford Ragwort;Entire GroundseI;BraziIian GroundseI*;Faber GroundseI ;Shackshack Crotalaria;Alpine Groundsel*;Entire Groundsel;Faber Groundsel;Shortflower Crotalaria*;Shackshack Crotalaria(-)-Integerrimine(15E)-12-Hydroxysenecionan-11,16-dione480-79-5InegerrimineIntergerrimineNSC 79540Senecionan-11,16-dione, 12-hydroxy-, (15E)- (9CI)SqualidinSqualidineUNII-3179A6U4PN

Cross References

Trusted external identifiers retained for this final record.

Cas

480-79-5

Herb

HBIN019211HBIN030207

Npass

NPC130124

Tcmid

11088

Tcmsp

MOL007266

Sym Map

SMIT08734SMIT24604

Tcm Id

15968212032120424773

Pub Chem

1335620095281733

Tcmbank

TCMBANKIN016925TCMBANKIN022772TCMBANKIN056186

Etcm Ingredient

Integerrimine

Itcmdb Generated

ITX-INGREDIENT-0738EC19F0ECITX-INGREDIENT-7ED526E9A4D7ITX-INGREDIENT-F63F4CB3055D

Attributes

Merged source attributes and domain-specific metadata.

3.91829

1.83124

1.93399

Bic

0.79852

Cic

0.66666

Phi

4.74829

Sic

0.85459

Log D

1.804

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.804

Chi 0

17.4828

Chi 1

11.3406

Chi 2

10.8301

In Ch I

InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1

Mol Wt

335.4

Pmi X

219.299

Cas Id

480-79-5

Energy

62.07

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])[C@]2([H])[C@@]([H])(C(C([H])([H])OC([C@](C([H])([H])[H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(/C([H])([H])[H])[H])\C(=O)O2)=O)=C([H])C3([H])[H])N3C1([H])[H]CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

Zagreb

130

Chi 3 C

2.33241

Chi 3 P

9.62014

Chi V 0

14.4497

Chi V 1

8.52972

Chi V 2

7.09398

Kappa 1

18.7811

Kappa 2

7.31886

Kappa 3

3.61836

Mol Log P

1.1928

Sc 3 Ch

Version

v1,v2v2

Alog P Mr

89.405

Chi 3 Ch

Dipole X

0.59122

Dipole Y

0.33964

Dipole Z

0.96025

Iac Mean

1.47665

In Ch Ikey

HKODIGSRFALUTA-IKZAEVNJSA-N

Is Chiral

Ob Score

23.3636127923.36361323.364

Suppress

Tcm Name

牛津金钱草;全缘千里光;巴西千里光;密参千里光;光叶猪屎豆;芽棵被千里光;泉源千里光;弥散千里光;短花猪屎豆;光叶猪屎豆

Admet Bbb

-0.809

Chi V 3 C

1.25702

Chi V 3 P

5.5522

Es Sum D O

24.906

Es Sum T N

E Adj Equ

348.78

E Adj Mag

490.261

Hba Count

Hbd Count

Iac Total

72.3561

Jurs Rasa

0.73213

Jurs Rncg

0.17704

Jurs Rncs

6.10821

Jurs Rpcg

0.29349

Jurs Rpcs

1.13419

Jurs Rpsa

0.26786

Jurs Sasa

476.366

Jurs Tasa

348.764

Jurs Tpsa

127.602

Num Atoms

Num Bonds

Num Rings

Shadow Xy

84.4324

Shadow Xz

48.8237

Shadow Yz

38.2454

Shadow Nu

2.02876

Tcm Name2

V Adj Equ

251.94

V Adj Mag

296.423

Mol2 Path

/TCM_database/2003_3d_all/4288.mol2

Reference

4658

Chi V 3 Ch

Dipole Mag

1.17771

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.568

Es Sum Ss O

11.153

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

17.482

Kappa 2 Am

6.51866

Kappa 3 Am

3.14438

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

3.724

Es Sum Dss C

0.433

Es Sum S Ch3

4.945

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.225

Jurs Dpsa 1

-216.483

Jurs Dpsa 3

52.3715

Jurs Fnsa 1

0.72722

Jurs Fnsa 2

-1.55831

Jurs Fnsa 3

-0.09505

Jurs Fpsa 1

0.27277

Jurs Fpsa 2

0.27259

Jurs Fpsa 3

0.01489

Jurs Pnsa 1

346.424

Jurs Pnsa 2

-742.324

Jurs Pnsa 3

-45.2738

Jurs Ppsa 1

129.941

Jurs Ppsa 3

7.09766

Jurs Wnsa 1

165.025

Jurs Wnsa 2

-353.617

Jurs Wnsa 3

-21.5669

Jurs Wpsa 1

61.8995

Jurs Wpsa 3

3.38108

Num Pi Bonds

Tcm Name En

Oxford Ragwort;Entire GroundseI;BraziIian GroundseI*;Faber GroundseI ;Shackshack Crotalaria;Alpine Groundsel*;Entire Groundsel;Faber Groundsel;Shortflower Crotalaria*;Shackshack Crotalaria

Admet Psa 2 D

76.629

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

2.81

Es Sum Ss Nh2

Es Sum Sss Ch

-0.701

Es Sum Sss Nh

Es Sum Ssss C

-1.652

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.804

Admet Ext Ppb

-3.76119

Drug Likeness

0.407

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

3.00903

Shadow Xyfrac

0.6752

Shadow Xzfrac

0.64984

Shadow Yzfrac

0.62049

Strain Energy

19.45

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

335.173

Molecular Sasa

524.777

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.346

Shadow Ylength

10.1285

Shadow Zlength

6.08548

Admet Bbb Level

Isomeric Smiles

C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C

Molecular Savol

454.409

Molecule Weight

335.44

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.53275

Admet Solubility

-3.538

Canonical Smiles

CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C

Herb Alias Names

IntegerrimineSqualidine480-79-5Squalidin(-)-IntegerrimineInegerrimineIntergerrimineNSC 79540UNII-3179A6U4PN(15E)-12-Hydroxysenecionan-11,16-dione

Minimized Energy

42.62

Molecular Weight

335.170

Molecular Volume

277.48

Molecular Weight

335.39335.395335.4 g/mol

Num Macro Chains

Molecular Formula

C18H25NO5

Molecular Formula

C18H25NO5

Molecular Formula

C18H25NO5

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

113.018

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.87

Admet Ext Hepatotoxic

25.9894

Admet Unknown Alog P98

Molecular Surface Area

349.52

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

76.07

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.215

Admet Ext Ppb Applicability#Md

16.0755

Fda Maximum Daily Dose (Fdamdd)

0.930

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.4874

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.217

Admet Ext Hepatotoxic Applicability#Md

7.77819

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.054652

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.934556

Quantitative Estimate Of Drug Likeness（Qed）

0.407