IngredientID 12457

Beta-lapachone

C15H14O3

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Herb: 4Ingredient: 1Target: 12Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12457
Core Entity Id: 17015
Source Entity Count: 1
Preferred Name: Beta-lapachone
Name En
Pubchem Id: 3885
Smiles Canonical: CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C
Molecular Formula: C15H14O3
Molecular Weight: 242.2740
Inchikey: QZPQTZZNNJUOLS-UHFFFAOYSA-N
Inchi: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
Isomeric Smiles: CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C
Cas Id: 4707-32-8
Ob Score: 27.9060
Mol Logp: 2.7521
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6570
Polar Surface Area: 43.3700
Molecular Volume: 190.7000
Alogp: 2.5090

Names

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

Name

Beta-Lapachone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-lapachone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-lapachone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

beta-Lapachone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-Lapachone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

.beta.-Lapachone

Role

alias

Source

HERB_v2

Preferred

Name

.beta.-Lapachone

Role

alias

Source

TCMBank

Preferred

Name

.beta.-Lapachone

Role

alias

Source

itcmdb_public

Preferred

Name

2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

Role

alias

Source

TCMBank

Preferred

Name

2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-quinone

Role

alias

Source

TCMBank

Preferred

Name

2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl-

Role

alias

Source

TCMBank

Preferred

Name

3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-B]pyran-5,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-B]pyran-5,6-dione

Role

alias

Source

TCMBank

Preferred

Name

3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-B]pyran-5,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

4707-32-8

Role

alias

Source

TCMBank

Preferred

Name

4707-32-8

Role

alias

Source

itcmdb_public

Preferred

Name

4707-32-8

Role

alias

Source

HERB_v2

Preferred

Name

5-17-11-00459 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

AIDS027823

Role

alias

Source

TCMBank

Preferred

Name

ARQ 501

Role

alias

Source

itcmdb_public

Preferred

Name

ARQ-501

Role

alias

Source

HERB_v2

Preferred

Name

BCBcMAP01_000055

Role

alias

Source

TCMBank

Preferred

Name

BRN 0181499

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001306

Role

alias

Source

TCMBank

Preferred

Name

Beta-lap-wj

Role

alias

Source

itcmdb_public

Preferred

Name

Beta-lap-wj

Role

alias

Source

HERB_v2

Preferred

Name

Bio2_000026

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000506

Role

alias

Source

TCMBank

Preferred

Name

C10367

Role

alias

Source

TCMBank

Preferred

Name

EU-0100717

Role

alias

Source

TCMBank

Preferred

Name

HSCI1_000182

Role

alias

Source

TCMBank

Preferred

Name

IDI1_033776

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000026

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002594

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005162

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000051

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000052

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_000026

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000026

Role

alias

Source

TCMBank

Preferred

Name

L2037_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

LAPACHONE, BETA

Role

alias

Source

TCMBank

Preferred

Name

Lapachone, beta-

Role

alias

Source

HERB_v2

Preferred

Name

Lapachone, beta-

Role

alias

Source

itcmdb_public

Preferred

Name

Lopac-L-2037

Role

alias

Source

TCMBank

Preferred

Name

Lopac0_000717

Role

alias

Source

TCMBank

Preferred

Name

NCGC00015598-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00094066-04

Role

alias

Source

TCMBank

Preferred

Name

NCI60_009665

Role

alias

Source

TCMBank

Preferred

Name

NSC 26326

Role

alias

Source

TCMBank

Preferred

Name

NSC 629749

Role

alias

Source

TCMBank

Preferred

Name

QTL1_000048

Role

alias

Source

TCMBank

Preferred

Name

lapachone

Role

alias

Source

HERB_v2

Preferred

Name

lapachone

Role

alias

Source

itcmdb_public

Preferred

Name

β-lapachone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

.beta.-Lapachone2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-quinone2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl-3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-B]pyran-5,6-dione4707-32-85-17-11-00459 (Beilstein Handbook Reference)AIDS027823ARQ 501ARQ-501BCBcMAP01_000055BRN 0181499BSPBio_001306Beta-lap-wjBio2_000026Bio2_000506C10367EU-0100717HSCI1_000182IDI1_033776KBio2_000026KBio2_002594KBio2_005162KBio3_000051KBio3_000052KBioGR_000026KBioSS_000026L2037_SIGMALAPACHONE, BETALapachone, beta-Lopac-L-2037Lopac0_000717NCGC00015598-01NCGC00094066-04NCI60_009665NSC 26326NSC 629749QTL1_000048lapachoneβ-lapachone

Cross References

Trusted external identifiers retained for this final record.

Cas

4707-32-8

Herb

HBIN018175

Npass

NPC212415

Tcmid

1249831417

Tcmsp

MOL013073

Sym Map

SMIT13771

Pub Chem

3885

Tcmbank

TCMBANKIN046263

Etcm Ingredient

beta-Lapachone

Itcmdb Generated

ITX-INGREDIENT-D8D929F4013A

Attributes

Merged source attributes and domain-specific metadata.

3.28103

2.17335

2.24525

Bic

0.69802

Cic

0.88888

Phi

2.28665

Sic

0.78683

Log D

2.509

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.509

Chi 0

12.9138

Chi 1

8.4948

Chi 2

8.56512

In Ch I

InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3

Mol Wt

242.274

Pmi X

117.106

Cas Id

4707-32-8

Energy

19.42

Sc 3 C

Sc 3 P

Smiles

CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C

Zagreb

102

Chi 3 C

2.13633

Chi 3 P

7.09751

Chi V 0

10.4484

Chi V 1

6.10095

Chi V 2

5.37326

Kappa 1

13.005

Kappa 2

4.52861

Kappa 3

2.17687

Mol Log P

2.752100000000001

Sc 3 Ch

Version

v1,v2

Alog P Mr

68.821

Chi 3 Ch

Dipole X

1.44519

Dipole Y

-1.59015

Dipole Z

-0.04737

Iac Mean

1.35433

In Ch Ikey

QZPQTZZNNJUOLS-UHFFFAOYSA-N

Is Chiral

Ob Score

27.90627.9061548627.906155

Suppress

Admet Bbb

-0.067

Chi V 3 C

1.23217

Chi V 3 P

3.52613

Es Sum D O

24.039

Es Sum T N

E Adj Equ

248.885

E Adj Mag

369.16

Hba Count

Hbd Count

Iac Total

43.3388

Jurs Rasa

0.75315

Jurs Rncg

0.27282

Jurs Rncs

1.46159

Jurs Rpcg

0.32759

Jurs Rpcs

2.29459

Jurs Rpsa

0.24684

Jurs Sasa

400.858

Jurs Tasa

301.908

Jurs Tpsa

98.95

Num Atoms

Num Bonds

Num Rings

Shadow Xy

64.0772

Shadow Xz

36.7308

Shadow Yz

31.9039

Shadow Nu

1.90248

V Adj Equ

174.706

V Adj Mag

212.877

Mol2 Path

/TCM_database/2003_3d_all/4821.mol2

Reference

658

Chi V 3 Ch

Dipole Mag

2.14927

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

5.929

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.3561

Kappa 2 Am

3.62447

Kappa 3 Am

1.66354

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

7.154

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.212

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

0.33

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-330.332

Jurs Dpsa 3

40.3864

Jurs Fnsa 1

0.91203

Jurs Fnsa 2

-1.13365

Jurs Fnsa 3

-0.08993

Jurs Fpsa 1

0.08796

Jurs Fpsa 2

0.06269

Jurs Fpsa 3

0.01082

Jurs Pnsa 1

365.595

Jurs Pnsa 2

-454.428

Jurs Pnsa 3

-36.0452

Jurs Ppsa 1

35.2628

Jurs Ppsa 3

4.34126

Jurs Wnsa 1

146.552

Jurs Wnsa 2

-182.161

Jurs Wnsa 3

-14.449

Jurs Wpsa 1

14.1354

Jurs Wpsa 3

1.74023

Num Pi Bonds

Admet Psa 2 D

43.531

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

1.369

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

-0.286

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.509

Admet Ext Ppb

3.46747

Drug Likeness

0.657

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

2.5225

Shadow Xyfrac

0.66062

Shadow Xzfrac

0.6164

Shadow Yzfrac

0.62577

Strain Energy

19.07

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

242.094

Molecular Sasa

406.602

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.6474

Shadow Ylength

9.10966

Shadow Zlength

5.59657

Admet Bbb Level

Isomeric Smiles

CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C

Molecular Savol

357.901

Molecule Weight

242.29

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.09698

Admet Solubility

-4.133

Canonical Smiles

CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C

Herb Alias Names

4707-32-8lapachone2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.beta.-LapachoneARQ-501Lapachone, beta-ARQ 5013,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-B]pyran-5,6-dioneBeta-lap-wj

Minimized Energy

0.35

Molecular Weight

242.090

Molecular Volume

190.7

Molecular Weight

242.27

Num Macro Chains

Molecular Formula

C15H14O3

Molecular Formula

C15H14O3

Molecular Formula

C15H14O3

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

76.3604

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.27

Admet Ext Hepatotoxic

-4.13492

Admet Unknown Alog P98

Molecular Surface Area

245.54

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

43.37

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.187

Admet Ext Ppb Applicability#Md

10.135

Fda Maximum Daily Dose (Fdamdd)

0.517

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.54837

Admet Ext Ppb Applicability#Mdpvalue

0.869368

Molecular Fractional Polar Surface Area

0.176

Admet Ext Hepatotoxic Applicability#Md

12.1714

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.214705

Admet Ext Hepatotoxic Applicability#Mdpvalue

7.9e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.657