IngredientID 30758

Protoanemonin

C5H4O2

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Herb: 10Ingredient: 1Target: 2Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30758
Core Entity Id: 37368
Source Entity Count: 1
Preferred Name: Protoanemonin
Name En
Pubchem Id: 66948
Smiles Canonical: C=C1C=CC(=O)O1
Molecular Formula: C5H4O2
Molecular Weight: 96.0850
Inchikey: RNYZJZKPGHQTJR-UHFFFAOYSA-N
Inchi: InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2
Isomeric Smiles: C=C1C=CC(=O)O1
Cas Id
Ob Score: 44.0677
Mol Logp: 0.6131
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.4130
Polar Surface Area: 26.3000
Molecular Volume: 72.0200
Alogp: 0.6370

Names

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

Name

Protoanemonin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Protoanemonin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Protoanemonin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

protoanemonin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

108-28-1

Role

alias

Source

itcmdb_public

Preferred

Name

108-28-1

Role

alias

Source

TCMBank

Preferred

Name

108-28-1

Role

alias

Source

HERB_v2

Preferred

Name

1661AA

Role

alias

Source

TCMBank

Preferred

Name

2(5H)-Furanone, 5-methylene-

Role

alias

Source

TCMBank

Preferred

Name

2(5H)-Furanone, 5-methylene-

Role

alias

Source

HERB_v2

Preferred

Name

2(5H)-Furanone, 5-methylene-

Role

alias

Source

itcmdb_public

Preferred

Name

4-Methylenebut-2-en-4-olide

Role

alias

Source

TCMBank

Preferred

Name

4-Methylenebut-2-en-4-olide

Role

alias

Source

itcmdb_public

Preferred

Name

4-Methylenebut-2-en-4-olide

Role

alias

Source

HERB_v2

Preferred

Name

5-Methylenefuran-2(5H)-one

Role

alias

Source

HERB_v2

Preferred

Name

5-Methylenefuran-2(5H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Methylenefuran-2(5H)-one

Role

alias

Source

TCMBank

Preferred

Name

5-methylene-2(5H)-furanone

Role

alias

Source

HERB_v2

Preferred

Name

5-methylene-2(5H)-furanone

Role

alias

Source

TCMBank

Preferred

Name

5-methylene-2(5H)-furanone

Role

alias

Source

itcmdb_public

Preferred

Name

5-methylene-2-furanone

Role

alias

Source

TCMBank

Preferred

Name

5-methylenefuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

5-methylidenefuran-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-methylidenefuran-2-one

Role

alias

Source

HERB_v2

Preferred

Name

5-methylidenefuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

66FQZ1A5SO

Role

alias

Source

TCMBank

Preferred

Name

AC1L26IQ

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6ARG

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6ARH

Role

alias

Source

TCMBank

Preferred

Name

AJ-23381

Role

alias

Source

TCMBank

Preferred

Name

AK109163

Role

alias

Source

TCMBank

Preferred

Name

AKOS006272494

Role

alias

Source

TCMBank

Preferred

Name

ANW-73014

Role

alias

Source

TCMBank

Preferred

Name

AX8107338

Role

alias

Source

TCMBank

Preferred

Name

C07090

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28906

Role

alias

Source

TCMBank

Preferred

Name

CTK4A5960

Role

alias

Source

TCMBank

Preferred

Name

DTXSID10148346

Role

alias

Source

TCMBank

Preferred

Name

EINECS 203-567-4

Role

alias

Source

TCMBank

Preferred

Name

FT-0619081

Role

alias

Source

TCMBank

Preferred

Name

KB-246623

Role

alias

Source

TCMBank

Preferred

Name

Protoanemonene

Role

alias

Source

HERB_v2

Preferred

Name

Protoanemonene

Role

alias

Source

itcmdb_public

Preferred

Name

RNYZJZKPGHQTJR-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

TC-161759

Role

alias

Source

TCMBank

Preferred

Name

UNII-66FQZ1A5SO

Role

alias

Source

TCMBank

Preferred

Name

UNII-66FQZ1A5SO

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-66FQZ1A5SO

Role

alias

Source

HERB_v2

Preferred

Name

ZINC538242

Role

alias

Source

TCMBank

Preferred

Name

anemonol

Role

alias

Source

TCMBank

Preferred

Name

c0298

Role

alias

Source

TCMBank

Preferred

Name

cis-4-Methylenebut-2-en-4-olide

Role

alias

Source

TCMBank

Preferred

Name

cis-4-Methylenebut-2-en-4-olide

Role

alias

Source

HERB_v2

Preferred

Name

cis-4-Methylenebut-2-en-4-olide

Role

alias

Source

itcmdb_public

Preferred

Name

protoanemonin

Role

alias

Source

TCMBank

Preferred

Name

Anemonol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

马蹄叶; 白头翁; 茅根; 石龙芮; 毛茛科; 威灵仙; 自扣草

Role

TCM_name

Source

TCMBank

Preferred

Name

MA TI YE; BAI TOU WENG; MAO GEN; SHI LONG RUI; family Ranunculaceae spp. (Ranunculaceae); WEI LING XIAN; ZI KOU CAO;

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common MarsharigoId; Chinese Pulsatilla; Japanese Buttercup; Poisonous-shrub Anise*; Chinese CIematis; Canton Buttercup;

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

108-28-11661AA2(5H)-Furanone, 5-methylene-4-Methylenebut-2-en-4-olide5-Methylenefuran-2(5H)-one5-methylene-2(5H)-furanone5-methylene-2-furanone5-methylenefuran-2-one5-methylidenefuran-2-one66FQZ1A5SOAC1L26IQAC1Q6ARGAC1Q6ARHAJ-23381AK109163AKOS006272494ANW-73014AX8107338C07090CHEBI:28906CTK4A5960DTXSID10148346EINECS 203-567-4FT-0619081KB-246623ProtoanemoneneRNYZJZKPGHQTJR-UHFFFAOYSA-NTC-161759UNII-66FQZ1A5SOZINC538242anemonolc0298cis-4-Methylenebut-2-en-4-olide马蹄叶; 白头翁; 茅根; 石龙芮; 毛茛科; 威灵仙; 自扣草MA TI YE; BAI TOU WENG; MAO GEN; SHI LONG RUI; family Ranunculaceae spp. (Ranunculaceae); WEI LING XIAN; ZI KOU CAO;Common MarsharigoId; Chinese Pulsatilla; Japanese Buttercup; Poisonous-shrub Anise*; Chinese CIematis; Canton Buttercup;

Cross References

Trusted external identifiers retained for this final record.

Cas

108-28-1

Herb

HBIN040900

Npass

NPC75426

Tcmid

117924132

Tcmsp

MOL005601

Sym Map

SMIT02019SMIT07331SMIT14294

Tcm Id

1628212662496824969

Pub Chem

66948

Tcmbank

TCMBANKIN058011TCMBANKIN055090

Itcmdb Generated

ITX-INGREDIENT-165F0E595882

Attributes

Merged source attributes and domain-specific metadata.

1.95021

2.61767

2.80581

Bic

0.58707

Cic

0.85714

Phi

0.80124

Sic

0.69467

Log D

0.637

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.637

Chi 0

5.27602

Chi 1

3.28769

Chi 2

3.02339

In Ch I

InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2

Mol Wt

96.085

Pmi X

10.2695

Energy

16.83

Sc 3 C

Sc 3 P

Smiles

C=C1C=CC(=O)O1

Zagreb

Chi 3 C

0.57735

Chi 3 P

1.957

Chi V 0

3.6783

Chi V 1

1.8766

Chi V 2

1.22074

Kappa 1

5.14285

Kappa 2

1.85185

Kappa 3

1.18518

Mol Log P

0.6131

Sc 3 Ch

Version

v1,v2

Alog P Mr

26.085

Chi 3 Ch

Dipole X

0.98375

Dipole Y

0.80604

Dipole Z

-0.00105

Iac Mean

1.49491

In Ch Ikey

RNYZJZKPGHQTJR-UHFFFAOYSA-N

Is Chiral

Ob Score

44.06766101

Suppress

Tcm Name

马蹄叶; 白头翁; 茅根; 石龙芮; 毛茛科; 威灵仙; 自扣草

Admet Bbb

-0.372

Chi V 3 C

0.13144

Chi V 3 P

0.63699

Es Sum D O

10.083

Es Sum T N

E Adj Equ

46.482

E Adj Mag

75.0586

Hba Count

Hbd Count

Iac Total

16.4441

Jurs Rasa

0.63325

Jurs Rncg

0.43728

Jurs Rncs

10.3077

Jurs Rpcg

0.75898

Jurs Rpcs

7.51586

Jurs Rpsa

0.36674

Jurs Sasa

231.511

Jurs Tasa

146.606

Jurs Tpsa

84.9049

Num Atoms

Num Bonds

Num Rings

Shadow Xy

28.6833

Shadow Xz

20.7441

Shadow Yz

13.9184

Shadow Nu

2.29891

Tcm Name2

MA TI YE; BAI TOU WENG; MAO GEN; SHI LONG RUI; family Ranunculaceae spp. (Ranunculaceae); WEI LING XIAN; ZI KOU CAO;

V Adj Equ

42.2929

V Adj Mag

53.303

Mol2 Path

/TCM_database/2003_3d_all/450.mol2

Reference

6, 1521, 5501

Chi V 3 Ch

Dipole Mag

1.27181

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

4.416

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

4.27366

Kappa 2 Am

1.31239

Kappa 3 Am

0.75144

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

3.374

Es Sum Dds N

Es Sum Ds Ch

2.865

Es Sum Dss C

0.092

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-121.858

Jurs Dpsa 3

29.2693

Jurs Fnsa 1

0.76318

Jurs Fnsa 2

-0.48068

Jurs Fnsa 3

-0.10934

Jurs Fpsa 1

0.23681

Jurs Fpsa 2

0.09063

Jurs Fpsa 3

0.01709

Jurs Pnsa 1

176.685

Jurs Pnsa 2

-111.282

Jurs Pnsa 3

-25.3114

Jurs Ppsa 1

54.8264

Jurs Ppsa 3

3.9579

Jurs Wnsa 1

40.9045

Jurs Wnsa 2

-25.7631

Jurs Wnsa 3

-5.85987

Jurs Wpsa 1

12.6929

Jurs Wpsa 3

0.91629

Num Pi Bonds

Tcm Name En

Common MarsharigoId; Chinese Pulsatilla; Japanese Buttercup; Poisonous-shrub Anise*; Chinese CIematis; Canton Buttercup;

Admet Psa 2 D

26.23

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

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.637

Admet Ext Ppb

-4.52861

Drug Likeness

0.413

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

1.30326

Shadow Xyfrac

0.67232

Shadow Xzfrac

0.78055

Shadow Yzfrac

0.75

Strain Energy

5.26

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

96.0211

Molecular Sasa

244.116

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

7.8164

Shadow Ylength

5.45813

Shadow Zlength

3.40004

Admet Bbb Level

Isomeric Smiles

C=C1C=CC(=O)O1

Molecular Savol

218.161

Molecule Weight

96.09

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.48785

Admet Solubility

-1.163

Canonical Smiles

C=C1C=CC(=O)O1

Herb Alias Names

5-Methylenefuran-2(5H)-one108-28-15-methylidenefuran-2-one5-methylene-2(5H)-furanone2(5H)-Furanone, 5-methylene-4-Methylenebut-2-en-4-olideProtoanemonenecis-4-Methylenebut-2-en-4-olideUNII-66FQZ1A5SO

Minimized Energy

11.57

Molecular Volume

72.02

Molecular Weight

96.08 g/mol

Molecule Formula

C5H4O2

Num Macro Chains

Molecular Formula

C5H4O2

Molecular Formula

C5H4O2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2019.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

49.5212

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.59

Admet Ext Hepatotoxic

-3.8625

Admet Unknown Alog P98

Molecular Surface Area

98.86

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

26.3

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.202

Admet Ext Ppb Applicability#Md

10.2322

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.97865

Admet Ext Ppb Applicability#Mdpvalue

0.839123

Molecular Fractional Polar Surface Area

0.266

Admet Ext Hepatotoxic Applicability#Md

7.35802

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.120605

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.982128