IngredientID 36374

Vernodalin

C19H20O7

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Herb: 3Ingredient: 1Reference: 1Target: 11Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36374
Core Entity Id: 43625
Source Entity Count: 1
Preferred Name: Vernodalin
Name En
Pubchem Id: 179375
Smiles Canonical: C=CC12CC(C3C(C1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO
Molecular Formula: C19H20O7
Molecular Weight: 360.3620
Inchikey: ZSXNBLOPYIJLQV-WSVVRNJXSA-N
Inchi: InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1
Isomeric Smiles: C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO
Cas Id
Ob Score
Mol Logp: 0.8498
Num H Donors: 1
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness: 0.3430
Polar Surface Area: 99.1300
Molecular Volume: 278.1700
Alogp: 1.2510

Names

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

Name

Vernodalin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Vernodalin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vernodalin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

vernodalin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,5aR,9aR,9bR)-5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester

Role

alias

Source

HERB_v2

Preferred

Name

2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,5aR,9aR,9bR)-5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propenoic acid, 2-(hydroxymethyl)-, 5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester, (3aR-(3aalpha,4alpha,5aalpha,9aalpha,9bbeta))-

Role

alias

Source

HERB_v2

Preferred

Name

2-Propenoic acid, 2-(hydroxymethyl)-, 5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester, (3aR-(3aalpha,4alpha,5aalpha,9aalpha,9bbeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

21871-10-3

Role

alias

Source

HERB_v2

Preferred

Name

21871-10-3

Role

alias

Source

itcmdb_public

Preferred

Name

2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-, 2-methylenehydracrylate, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-, 2-methylenehydracrylate, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9959

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9959

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL251225

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL251225

Role

alias

Source

HERB_v2

Preferred

Name

Hydracrylic acid, 2-methylene-, ester with 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-2H-furo(2,3-f)(2)benzopyran-2,8(3H)-dione, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

Hydracrylic acid, 2-methylene-, ester with 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-2H-furo(2,3-f)(2)benzopyran-2,8(3H)-dione, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

[(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

扁桃状斑鸠菊

Role

TCM_name

Source

TCMBank

Preferred

Name

BIAN TAO ZHUANG BAN JIU JU;Vernonia esculenta;BAN JIU JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bitterleaf;Edible Bitterleaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

BAN JIU JU

Role

alias

Source

TCMBank

Preferred

Name

Edible Bitterleaf

Role

alias

Source

TCMBank

Preferred

Name

Vernonia esculenta

Role

alias

Source

TCMBank

Preferred

Name

斑鸠菊

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,5aR,9aR,9bR)-5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester2-Propenoic acid, 2-(hydroxymethyl)-, 5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester, (3aR-(3aalpha,4alpha,5aalpha,9aalpha,9bbeta))-21871-10-32H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-, 2-methylenehydracrylate, (+)-CHEBI:9959CHEMBL251225Hydracrylic acid, 2-methylene-, ester with 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-2H-furo(2,3-f)(2)benzopyran-2,8(3H)-dione, (+)-[(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate扁桃状斑鸠菊BIAN TAO ZHUANG BAN JIU JU;Vernonia esculenta;BAN JIU JUBitterleaf;Edible BitterleafBAN JIU JUEdible BitterleafVernonia esculenta斑鸠菊

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN047838

Npass

NPC242666

Tcmid

22389

Tcm Id

20924199

Pub Chem

179375

Tcmbank

TCMBANKIN000034TCMBANKIN057535

Etcm Ingredient

Vernodalin

Itcmdb Generated

ITX-INGREDIENT-F18A849C9DF4ITX-INGREDIENT-E6406324D41B

Attributes

Merged source attributes and domain-specific metadata.

3.45949

1.93537

2.04317

Bic

0.67445

Cic

1.24094

Phi

4.65976

Sic

0.73599

Log D

1.251

Sc 0

Sc 1

Sc 2

Alog P

1.251

Chi 0

19.2233

Chi 1

12.2521

Chi 2

11.4928

In Ch I

InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1

Mol Wt

360.3620000000001

Pmi X

251.106

Energy

35.26

Sc 3 C

Sc 3 P

Smiles

C=CC12CC(C3C(C1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO

Zagreb

142

Chi 3 C

2.44758

Chi 3 P

10.5801

Chi V 0

14.2332

Chi V 1

8.14356

Chi V 2

6.84682

Kappa 1

20.727

Kappa 2

7.78799

Kappa 3

3.4464

Mol Log P

0.8497999999999999

Sc 3 Ch

Alog P Mr

89.467

Chi 3 Ch

Dipole X

0.21357

Dipole Y

4.56908

Dipole Z

1.28583

Iac Mean

1.46267

In Ch Ikey

ZSXNBLOPYIJLQV-WSVVRNJXSA-N

Is Chiral

Tcm Name

扁桃状斑鸠菊

Admet Bbb

-1.342

Chi V 3 C

1.33285

Chi V 3 P

5.44537

Es Sum D O

36.25

Es Sum T N

E Adj Equ

391.21

E Adj Mag

552.659

Hba Count

Hbd Count

Iac Total

67.2832

Jurs Rasa

0.57728

Jurs Rncg

0.15256

Jurs Rncs

7.2579

Jurs Rpcg

0.2137

Jurs Rpcs

1.29035

Jurs Rpsa

0.42271

Jurs Sasa

532.186

Jurs Tasa

307.221

Jurs Tpsa

224.965

Num Atoms

Num Bonds

Num Rings

Shadow Xy

88.5278

Shadow Xz

62.5487

Shadow Yz

43.3245

Shadow Nu

2.26329

Tcm Name2

BIAN TAO ZHUANG BAN JIU JU;Vernonia esculenta;BAN JIU JU

V Adj Equ

278.585

V Adj Mag

325.212

Mol2 Path

/TCM_database/2003_3d_all/8834.mol2

Reference

5, 661

Chi V 3 Ch

Dipole Mag

4.75136

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.082

Es Sum Ss O

16.185

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.5966

Kappa 2 Am

6.51483

Kappa 3 Am

2.76716

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

14.868

Es Sum Dds N

Es Sum Ds Ch

1.627

Es Sum Dss C

-1.665

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-323.99

Jurs Dpsa 3

92.5608

Jurs Fnsa 1

0.80439

Jurs Fnsa 2

-2.06393

Jurs Fnsa 3

-0.15294

Jurs Fpsa 1

0.1956

Jurs Fpsa 2

0.26597

Jurs Fpsa 3

0.02098

Jurs Pnsa 1

428.088

Jurs Pnsa 2

-1098.39

Jurs Pnsa 3

-81.3919

Jurs Ppsa 1

104.098

Jurs Ppsa 3

11.1689

Jurs Wnsa 1

227.822

Jurs Wnsa 2

-584.548

Jurs Wnsa 3

-43.3156

Jurs Wpsa 1

55.3994

Jurs Wpsa 3

5.94392

Num Pi Bonds

Tcm Name En

Bitterleaf;Edible Bitterleaf

Admet Psa 2 D

99.508

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

-0.283

Es Sum Ss Nh2

Es Sum Sss Ch

-2.695

Es Sum Sss Nh

Es Sum Ssss C

-0.79

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.251

Admet Ext Ppb

0.378668

Drug Likeness

0.343

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

3.17923

Shadow Xyfrac

0.54766

Shadow Xzfrac

0.65438

Shadow Yzfrac

0.60661

Strain Energy

13.67

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

360.121

Molecular Sasa

521.01

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.7083

Shadow Ylength

10.9901

Shadow Zlength

6.49864

Admet Bbb Level

Isomeric Smiles

C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO

Molecular Savol

458.907

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.2833

Admet Solubility

-2.855

Canonical Smiles

C=CC12CC(C3C(C1C(=C)C(=O)OC2)OC(=O)C3=C)OC(=O)C(=C)CO

Herb Alias Names

21871-10-3CHEBI:9959[(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,5aR,9aR,9bR)-5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester2-Propenoic acid, 2-(hydroxymethyl)-, 5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester, (3aR-(3aalpha,4alpha,5aalpha,9aalpha,9bbeta))-2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-, 2-methylenehydracrylate, (+)-Hydracrylic acid, 2-methylene-, ester with 3abeta,4,5,5a,6,9,9abeta,9balpha-octahydro-4beta-hydroxy-3,9-dimethylene-5abeta-vinyl-2H-furo(2,3-f)(2)benzopyran-2,8(3H)-dione, (+)-CHEMBL251225((3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro(2,3-f)isochromen-4-yl) 2-(hydroxymethyl)prop-2-enoate

Minimized Energy

21.59

Molecular Weight

360.120

Molecular Volume

278.17

Molecular Weight

360.4 g/mol

Num Macro Chains

Molecular Formula

C19H20O7

Molecular Formula

C19H20O7

Molecular Formula

C19H20O7

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

150.763

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.428

Admet Ext Hepatotoxic

-3.09352

Admet Unknown Alog P98

Molecular Surface Area

354.85

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

99.13

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.289

Admet Ext Ppb Applicability#Md

11.5065

Fda Maximum Daily Dose (Fdamdd)

0.682

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.5318

Admet Ext Ppb Applicability#Mdpvalue

0.245568

Molecular Fractional Polar Surface Area

0.279

Admet Ext Hepatotoxic Applicability#Md

10.4139

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000905

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0337

Quantitative Estimate Of Drug Likeness（Qed）

0.343