IngredientID 29142

Ptl

C15H20O3

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29142
Core Entity Id: 35579
Source Entity Count: 1
Preferred Name: Ptl
Name En
Pubchem Id: 108068
Smiles Canonical: C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
Molecular Formula: C15H20O3
Molecular Weight: 248.3220
Inchikey: KTEXNACQROZXEV-PVLRGYAZSA-N
Inchi: InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1
Isomeric Smiles: C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
Cas Id
Ob Score: 59.5306
Mol Logp: 2.7620
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.2860
Polar Surface Area: 38.8300
Molecular Volume: 218.4900
Alogp: 2.9230

Names

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

Name

Parthenolide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Parthenolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Parthenolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Parthenolide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Parthenolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Parthenolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Partheolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Partheolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Partheolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Partheolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ptl

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ptl

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ptl

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

云南含笑;裸穗豚草

Role

TCM_name

Source

TCMBank

Preferred

Name

鹅膏属

Role

TCM_name

Source

TCMBank

Preferred

Name

Ambrosia spp

Role

TCM_name2

Source

TCMBank

Preferred

Name

YUN NAN HAN XIAO;LUO SUI TUN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yunnan Michelia ;Perennial Ragweed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Parthenolide

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Parthenolide

Role

alias

Source

itcmdb_public

Preferred

Name

(1aR,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one

Role

alias

Source

HERB_v2

Preferred

Name

(1aR,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one

Role

alias

Source

itcmdb_public

Preferred

Name

20554-84-1

Role

alias

Source

SymMap_v2

Preferred

Name

20554-84-1

Role

alias

Source

HERB_v2

Preferred

Name

20554-84-1

Role

alias

Source

TCMBank

Preferred

Name

20554-84-1

Role

alias

Source

itcmdb_public

Preferred

Name

2RDB26I5ZB

Role

alias

Source

HERB_v2

Preferred

Name

2RDB26I5ZB

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_001961

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_001961

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7939

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7939

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL465158

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL465158

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000050

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000050

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00134592

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00134592

Role

alias

Source

HERB_v2

Preferred

Name

NSC-157035

Role

alias

Source

itcmdb_public

Preferred

Name

NSC157035

Role

alias

Source

HERB_v2

Preferred

Name

PARTHENOLIDE [MI]

Role

alias

Source

HERB_v2

Preferred

Name

PARTHENOLIDE [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

PARTHENOLIDE [USP-RS]

Role

alias

Source

itcmdb_public

Preferred

Name

PARTHENOLIDE [USP-RS]

Role

alias

Source

HERB_v2

Preferred

Name

PARTHENOLIDE [WHO-DD]

Role

alias

Source

itcmdb_public

Preferred

Name

PARTHENOLIDE [WHO-DD]

Role

alias

Source

HERB_v2

Preferred

Name

Prestwick_876

Role

alias

Source

TCMBank

Preferred

Name

Prestwick_876

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL5487404

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL5487404

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL8219

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL8219

Role

alias

Source

HERB_v2

Preferred

Name

parthenolide

Role

alias

Source

SymMap_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

ParthenolidePartheolide云南含笑;裸穗豚草鹅膏属Ambrosia sppYUN NAN HAN XIAO;LUO SUI TUN CAOYunnan Michelia ;Perennial Ragweed(-)-Parthenolide(1aR,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one20554-84-12RDB26I5ZBACon1_001961CHEBI:7939CHEMBL465158MEGxp0_000050MFCD00134592NSC-157035NSC157035PARTHENOLIDE [MI]PARTHENOLIDE [USP-RS]PARTHENOLIDE [WHO-DD]Prestwick_876SCHEMBL5487404SCHEMBL8219

Cross References

Trusted external identifiers retained for this final record.

Cas

110-62-3

Herb

HBIN038876HBIN038877HBIN041225

Npass

NPC164646NPC50362

Tcmid

16663168632537133640

Tcmsp

MOL002379

Sym Map

SMIT04633SMIT17112SMIT17136

Tcm Id

1195411955141181411917307173081920719208239

Pub Chem

1080681197253212313465712446336523631982469253204205353864542080454208055702252647388172511857375980891873711927704

Tcmbank

TCMBANKIN036890TCMBANKIN056883TCMBANKIN060029

Drug Bank

DB01919

Etcm Ingredient

ParthenolidePartheolide

Itcmdb Generated

ITX-INGREDIENT-053EDE773677ITX-INGREDIENT-76CE04CCD1F0ITX-INGREDIENT-CC6FF2892E11

Attributes

Merged source attributes and domain-specific metadata.

3.50325

1.81585

1.89015

Bic

0.77444

Cic

0.66666

Phi

2.7181

Sic

0.84012

Log D

2.923

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.923

Chi 0

12.9138

Chi 1

8.51065

Chi 2

8.4392

In Ch I

InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1

Mol Wt

248.3219999999999

Pmi X

164.107

Energy

111.34

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@@]2([H])[C@@]([H])(O3)[C@@]3(C([H])([H])[H])C1([H])[H]CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C

Zagreb

102

Chi 3 C

1.90943

Chi 3 P

6.93839

Chi V 0

11.0697

Chi V 1

6.74362

Chi V 2

5.9806

Kappa 1

13.005

Kappa 2

4.52861

Kappa 3

2.4

Mol Log P

2.762000000000001

Sc 3 Ch

Version

v1,v2

Alog P Mr

68.551

Chi 3 Ch

0.20412

Dipole X

1.43504

Dipole Y

2.31685

Dipole Z

-1.03281

Iac Mean

1.3059

In Ch Ikey

KTEXNACQROZXEV-PVLRGYAZSA-NKTEXNACQROZXEV-SLXBATTESA-N

Is Chiral

Ob Score

59.5305643959.531

Suppress

Tcm Name

云南含笑;裸穗豚草鹅膏属

Admet Bbb

0.193

Chi V 3 C

1.16195

Chi V 3 P

4.45404

Es Sum D O

11.694

Es Sum T N

E Adj Equ

248.885

E Adj Mag

369.16

Hba Count

Hbd Count

Iac Total

49.6244

Jurs Rasa

0.7376

Jurs Rncg

0.26326

Jurs Rncs

8.1804

Jurs Rpcg

0.44818

Jurs Rpcs

4.43818

Jurs Rpsa

0.26239

Jurs Sasa

417.494

Jurs Tasa

307.946

Jurs Tpsa

109.548

Num Atoms

Num Bonds

Num Rings

Shadow Xy

69.7487

Shadow Xz

37.2884

Shadow Yz

36.975

Shadow Nu

2.14064

Tcm Name2

Ambrosia sppYUN NAN HAN XIAO;LUO SUI TUN CAO

V Adj Equ

174.706

V Adj Mag

212.877

Mol2 Path

/TCM_database/2003_3d_all/6641.mol2/TCM_database/2007_3d_all/16675.mol2

Reference

426, 658, 3837, 3887, 4181, 4416, 4724,4736426658

Chi V 3 Ch

0.11785

Dipole Mag

2.91441

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

11.315

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.1217

Kappa 2 Am

4.03622

Kappa 3 Am

2.09331

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

3.897

Es Sum Dds N

Es Sum Ds Ch

2.296

Es Sum Dss C

1.79

Es Sum S Ch3

4.276

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-329.579

Jurs Dpsa 3

49.0519

Jurs Fnsa 1

0.89471

Jurs Fnsa 2

-1.23518

Jurs Fnsa 3

-0.10479

Jurs Fpsa 1

0.10528

Jurs Fpsa 2

0.06782

Jurs Fpsa 3

0.0127

Jurs Pnsa 1

373.537

Jurs Pnsa 2

-515.68

Jurs Pnsa 3

-43.7468

Jurs Ppsa 1

43.9578

Jurs Ppsa 3

5.30507

Jurs Wnsa 1

155.949

Jurs Wnsa 2

-215.293

Jurs Wnsa 3

-18.2641

Jurs Wpsa 1

18.3521

Jurs Wpsa 3

2.21484

Num Pi Bonds

Tcm Name En

Yunnan Michelia ;Perennial Ragweed

Admet Psa 2 D

35.16

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

4.001

Es Sum Ss Nh2

Es Sum Sss Ch

0.086

Es Sum Sss Nh

Es Sum Ssss C

-0.11

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.922

Admet Ext Ppb

0.547076

Drug Likeness

0.286

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

2.44798

Shadow Xyfrac

0.62832

Shadow Xzfrac

0.67692

Shadow Yzfrac

0.71301

Strain Energy

31.74

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

248.141

Molecular Sasa

422.146

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.859

Shadow Ylength

10.2227

Shadow Zlength

5.07276

Admet Bbb Level

Isomeric Smiles

C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)CC/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C

Molecular Savol

364.785

Molecule Weight

86.15

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.305146

Admet Solubility

-4.485

Canonical Smiles

CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C

Herb Alias Names

20554-84-1(-)-ParthenolideMFCD00134592CHEBI:7939PARTHENOLIDE [MI]2RDB26I5ZBPARTHENOLIDE [USP-RS]PARTHENOLIDE [WHO-DD]CHEMBL465158

Minimized Energy

79.6

Molecular Weight

248.140

Molecular Volume

218.49

Molecular Weight

248.317248.32 g/mol

Num Macro Chains

Molecular Formula

C15H20O3

Molecular Formula

C15H20O3

Molecular Formula

C15H20O3

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

55.5519

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.025

Admet Ext Hepatotoxic

-6.9145

Admet Unknown Alog P98

Molecular Surface Area

259.79

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

38.83

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.131

Admet Ext Ppb Applicability#Md

11.8843

Fda Maximum Daily Dose (Fdamdd)

0.6200.662

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.0694

Admet Ext Ppb Applicability#Mdpvalue

0.121531

Molecular Fractional Polar Surface Area

0.149

Admet Ext Hepatotoxic Applicability#Md

13.0548

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.019441

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000001

Quantitative Estimate Of Drug Likeness（Qed）

0.286