IngredientID 36654

Warangalone

C25H24O5

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36654
Core Entity Id: 43937
Source Entity Count: 1
Preferred Name: Warangalone
Name En
Pubchem Id: 5379679
Smiles Canonical: CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C
Molecular Formula: C25H24O5
Molecular Weight: 404.4620
Inchikey: HGHOPAZIUPORIN-UHFFFAOYSA-N
Inchi: InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3
Isomeric Smiles: CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C
Cas Id
Ob Score
Mol Logp: 5.5641
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.5580
Polar Surface Area: 75.9800
Molecular Volume: 321.3900
Alogp: 5.0260

Names

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

Name

Warangalone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Warangalone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Warangalone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

warangalone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

三小叶山豆根

Role

TCM_name

Source

TCMBank

Preferred

Name

SAN XIAU YE SHAN DOU GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Trifoliate Euchresta

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4449-55-2

Role

alias

Source

itcmdb_public

Preferred

Name

4449-55-2

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40196193

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40196193

Role

alias

Source

HERB_v2

Preferred

Name

Scandenolone

Role

alias

Source

itcmdb_public

Preferred

Name

Scandenolone

Role

alias

Source

HERB_v2

Preferred

Name

Scandenone

Role

alias

Source

itcmdb_public

Preferred

Name

Scandenone

Role

alias

Source

HERB_v2

Preferred

Name

Warangalon

Role

alias

Source

itcmdb_public

Preferred

Name

Warangalon

Role

alias

Source

HERB_v2

Preferred

Name

warangalone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

三小叶山豆根SAN XIAU YE SHAN DOU GENTrifoliate Euchresta2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-4449-55-25-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-oneDTXSID40196193ScandenoloneScandenoneWarangalon

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048201

Npass

NPC237635

Tcmid

22621

Tcm Id

11744117451174611747171921719317194

Pub Chem

5379679

Tcmbank

TCMBANKIN037330

Etcm Ingredient

warangalone

Itcmdb Generated

ITX-INGREDIENT-A772B9E039C9

Attributes

Merged source attributes and domain-specific metadata.

3.76473

1.85443

1.9217

Bic

0.69379

Cic

1.14215

Phi

5.07765

Sic

0.76723

Log D

4.781

Sc 0

Sc 1

Sc 2

Alog P

5.026

Chi 0

21.629

Chi 1

14.1763

Chi 2

14.0904

In Ch I

InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3

Mol Wt

404.4620000000001

Pmi X

315.747

Energy

41.23

Sc 3 C

Sc 3 P

Zagreb

166

37 Flag

Chi 3 C

3.24712

Chi 3 P

11.2286

Chi V 0

17.4451

Chi V 1

9.82061

Chi V 2

8.3239

C Count

Kappa 1

23.168

Kappa 2

9.0944

Kappa 3

4.71552

Mol Log P

5.564100000000006

N Count

O Count

P Count

Sc 3 Ch

S Count

Alog P Mr

117.763

Chi 3 Ch

Dipole X

3.99252

Dipole Y

2.22447

Dipole Z

-0.03767

Iac Mean

1.35219

In Ch Ikey

HGHOPAZIUPORIN-UHFFFAOYSA-N

Is Chiral

Tcm Name

三小叶山豆根

Admet Bbb

0.184

Chi V 3 C

1.67926

Chi V 3 P

5.18733

Es Sum D O

13.375

Es Sum T N

E Adj Equ

481.926

E Adj Mag

664.386

Hba Count

Hbd Count

Iac Total

73.0188

Jurs Rasa

0.80167

Jurs Rncg

0.1598

Jurs Rncs

8.42451

Jurs Rpcg

0.22334

Jurs Rpcs

1.61829

Jurs Rpsa

0.19832

Jurs Sasa

614.606

Jurs Tasa

492.713

Jurs Tpsa

121.892

Num Atoms

Num Bonds

Num Rings

Shadow Xy

111.433

Shadow Xz

58.9473

Shadow Yz

41.8123

Shadow Nu

2.95235

Tcm Name2

SAN XIAU YE SHAN DOU GEN

V Adj Equ

340.417

V Adj Mag

398.93

Mol2 Path

/TCM_database/2007_3d_all/22637.mol2

Reference

1521, 4421

Chi V 3 Ch

Dipole Mag

4.57054

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

20.552

Es Sum Ss O

12.104

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.4431

Kappa 2 Am

7.4514

Kappa 3 Am

3.71859

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

6.283

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.744

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

7.093

Es Sum Dss C

1.101

Es Sum S Ch3

7.863

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-455.198

Jurs Dpsa 3

62.6123

Jurs Fnsa 1

0.87031

Jurs Fnsa 2

-1.96559

Jurs Fnsa 3

-0.09164

Jurs Fpsa 1

0.12968

Jurs Fpsa 2

0.11641

Jurs Fpsa 3

0.01024

Jurs Pnsa 1

534.902

Jurs Pnsa 2

-1208.06

Jurs Pnsa 3

-56.3177

Jurs Ppsa 1

79.7036

Jurs Ppsa 3

6.29461

Jurs Wnsa 1

328.754

Jurs Wnsa 2

-742.481

Jurs Wnsa 3

-34.6132

Jurs Wpsa 1

48.9863

Jurs Wpsa 3

3.8687

Num Pi Bonds

Tcm Name En

Trifoliate Euchresta

Admet Psa 2 D

76.791

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

0.506

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

-0.543

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

5.026

Admet Ext Ppb

-0.14254

Drug Likeness

0.558

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

3.86886

Shadow Xyfrac

0.53175

Shadow Xzfrac

0.58237

Shadow Yzfrac

0.58907

Strain Energy

33.75

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

404.162

Molecular Sasa

616.217

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.2868

Shadow Ylength

12.1224

Shadow Zlength

5.85525

Admet Bbb Level

Isomeric Smiles

CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C

Molecular Savol

544.028

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.80685

Admet Solubility

-5.885

Canonical Smiles

CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C

Herb Alias Names

4449-55-2ScandenoloneScandenoneWarangalon5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-oneDTXSID401961932H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-

Minimized Energy

7.48

Molecular Weight

404.160

Molecular Volume

321.39

Molecular Weight

404.455

Num Macro Chains

Molecular Formula

C25H24O5

Molecular Formula

C25H24O5

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

126.555

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.885

Admet Ext Hepatotoxic

0.179177

Admet Unknown Alog P98

Molecular Surface Area

413.71

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

75.98

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.205

Admet Ext Ppb Applicability#Md

12.2107

Fda Maximum Daily Dose (Fdamdd)

0.658

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.6056

Admet Ext Ppb Applicability#Mdpvalue

0.057668

Molecular Fractional Polar Surface Area

0.183

Admet Ext Hepatotoxic Applicability#Md

12.4332

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000764

Admet Ext Hepatotoxic Applicability#Mdpvalue

2.5e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.558