IngredientID 38050

1,2-dt-quinone

C18H14O3

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Herb: 4Ingredient: 1Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 38050
Core Entity Id: 61425
Source Entity Count: 1
Preferred Name: 1,2-dt-quinone
Name En
Pubchem Id: 105119
Smiles Canonical: CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C
Molecular Formula: C18H14O3
Molecular Weight: 278.3070
Inchikey: OYOSADAKNZWZGA-UHFFFAOYSA-N
Inchi: InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3
Isomeric Smiles: CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C
Cas Id: 77769-21-2
Ob Score: 19.9520
Mol Logp: 3.9835
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6850
Polar Surface Area: 47.2800
Molecular Volume: 228.4300
Alogp: 4.2040

Names

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

Name

1,2-Dt-Quinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,2-dt-quinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2-dt-quinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,2-Dihydrotanshinone

Role

alias

Source

HERB_v2

Preferred

Name

1,2-Dihydrotanshinone

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Dihydrotanshinquinone

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Dihydrotanshinquinone

Role

alias

Source

HERB_v2

Preferred

Name

1,2-Dihydrotanshiquinone

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Dihydrotanshiquinone

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dimethyl-8,9-dihydrophenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dimethyl-8,9-dihydrophenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

77769-21-2

Role

alias

Source

HERB_v2

Preferred

Name

77769-21-2

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1813349

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1813349

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60998959

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60998959

Role

alias

Source

itcmdb_public

Preferred

Name

OYOSADAKNZWZGA-UHFFFAOYSA-

Role

alias

Source

HERB_v2

Preferred

Name

OYOSADAKNZWZGA-UHFFFAOYSA-

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16421133

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16421133

Role

alias

Source

HERB_v2

Preferred

Name

1,2-dihydrotanshinone I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

丹蔘(鼠尾草)

Role

TCM_name

Source

TCMBank

Preferred

Name

Salvia spp

Role

TCM_name_en

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

甘西鼠尾草

Role

TCM_name

Source

TCMBank

Preferred

Name

GAN XI SHU WEI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Przewalsk Sage

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,2-dihydrodanshinone I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1, 2-dihydrotanshinquinone;1,2-DT-Quinone;1,2-dihydrotanshinone I

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

1,2-Dihydrotanshinone1,2-Dihydrotanshinquinone1,2-Dihydrotanshiquinone1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione1,6-dimethyl-8,9-dihydrophenanthro[1,2-b]furan-10,11-dione77769-21-2CHEMBL1813349DTXSID60998959OYOSADAKNZWZGA-UHFFFAOYSA-SCHEMBL164211331,2-dihydrotanshinone I丹蔘(鼠尾草)Salvia spp8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal甘西鼠尾草GAN XI SHU WEI CAOPrzewalsk Sage1,2-dihydrodanshinone I1, 2-dihydrotanshinquinone;1,2-DT-Quinone;1,2-dihydrotanshinone I

Cross References

Trusted external identifiers retained for this final record.

Cas

77769-21-2

Herb

HBIN000841HBIN000801HBIN000802

Npass

NPC117674

Tcmid

339314069440695406965722

Tcmsp

MOL007037

Sym Map

SMIT08550SMIT15093

Tcm Id

9585

Pub Chem

105119

Tcmbank

TCMBANKIN006017TCMBANKIN054340TCMBANKIN057771TCMBANKIN060035

Etcm Ingredient

1,2-dihydrodanshinone I

Itcmdb Generated

ITX-INGREDIENT-F3E42FD9B40BITX-INGREDIENT-0A1ADDE0E907ITX-INGREDIENT-2087A06250F8ITX-INGREDIENT-323BC47575DE

Attributes

Merged source attributes and domain-specific metadata.

3.40398

2.05368

2.10759

Bic

0.67776

Cic

0.98832

Phi

2.373

Sic

0.77498

Log D

4.204

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.204

Chi 0

14.7233

Chi 1

10.0922

Chi 2

9.56852

In Ch I

InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3

Mol Wt

278.307

Pmi X

106.553

Cas Id

77769-21-2

Energy

46.02

Sc 3 C

Sc 3 P

Smiles

c12c(C(=O)C(=O)c(c(C([H])([H])[H])c([H])o3)c13)c4c(C(C([H])([H])[H])=C([H])C([H])([H])C4([H])[H])c([H])c2[H]

Zagreb

122

37 Flag

Chi 3 C

1.62285

Chi 3 P

9.0002

Chi V 0

11.9484

Chi V 1

7.09791

Chi V 2

5.72113

C Count

Kappa 1

14.5833

Kappa 2

5.27392

Kappa 3

2.06632

Mol Log P

3.983520000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

81.463

Chi 3 Ch

Dipole X

-3.47523

Dipole Y

-3.09486

Dipole Z

-0.07168

Iac Mean

1.32595

In Ch Ikey

OYOSADAKNZWZGA-UHFFFAOYSA-N

Is Chiral

Ob Score

19.95219.95216373

Suppress

Tcm Name

丹蔘(鼠尾草)

Admet Bbb

0.399

Chi V 3 C

0.79949

Chi V 3 P

4.46253

Es Sum D O

25.001

Es Sum T N

E Adj Equ

318.662

E Adj Mag

459.5

Hba Count

Hbd Count

Iac Total

46.4084

Jurs Rasa

0.76511

Jurs Rncg

0.24161

Jurs Rncs

4.91882

Jurs Rpcg

0.3188

Jurs Rpcs

2.30996

Jurs Rpsa

0.23488

Jurs Sasa

436.892

Jurs Tasa

334.272

Jurs Tpsa

102.62

Num Atoms

Num Bonds

Num Rings

Shadow Xy

79.167

Shadow Xz

40.795

Shadow Yz

24.0829

Shadow Nu

3.20451

Tcm Name2

GAN XI SHU WEI CAO

V Adj Equ

218.92

V Adj Mag

268.078

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/1,2-dihydrotanshinone I.mol2

Reference

721, 4538

Chi V 3 Ch

Dipole Mag

4.65407

Es Sum Aa N

Es Sum Aa O

5.562

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.3305

Kappa 2 Am

4.04145

Kappa 3 Am

1.48644

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

5.488

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

5.071

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.172

Es Sum Dss C

0.332

Es Sum S Ch3

3.839

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-286.18

Jurs Dpsa 3

43.8716

Jurs Fnsa 1

0.82751

Jurs Fnsa 2

-1.08361

Jurs Fnsa 3

-0.08499

Jurs Fpsa 1

0.17248

Jurs Fpsa 2

0.12772

Jurs Fpsa 3

0.01543

Jurs Pnsa 1

361.536

Jurs Pnsa 2

-473.417

Jurs Pnsa 3

-37.129

Jurs Ppsa 1

75.3562

Jurs Ppsa 3

6.74259

Jurs Wnsa 1

157.952

Jurs Wnsa 2

-206.832

Jurs Wnsa 3

-16.2214

Jurs Wpsa 1

32.9225

Jurs Wpsa 3

2.94579

Num Pi Bonds

Tcm Name En

Salvia spp

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Admet Psa 2 D

47.155

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

1.699

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

4.204

Admet Ext Ppb

3.62995

Drug Likeness

0.685

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

3.0132

Shadow Xyfrac

0.74226

Shadow Xzfrac

0.73987

Shadow Yzfrac

0.72357

Strain Energy

24.06

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

278.094

Molecular Sasa

455.423

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.2925

Shadow Ylength

8.02379

Shadow Zlength

4.14804

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Admet Bbb Level

Isomeric Smiles

CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C

Molecular Savol

405.12

Molecule Weight

278.32

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.38359

Admet Solubility

-5.93

Canonical Smiles

CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C

Herb Alias Names

1,2-Dihydrotanshinquinone77769-21-21,2-Dihydrotanshinone1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione1,6-dimethyl-8,9-dihydrophenanthro[1,2-b]furan-10,11-dione1,2-DihydrotanshiquinoneCHEMBL1813349SCHEMBL16421133OYOSADAKNZWZGA-UHFFFAOYSA-DTXSID60998959

Minimized Energy

21.96

Molecular Weight

278.090

Molecular Volume

228.43

Molecular Weight

278.302

Molecule Formula

C18H14O3

Num Macro Chains

Molecular Formula

C18H14O3

Molecular Formula

C18H14O3

Molecular Formula

C18H14O3

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

87.0685

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.033

Admet Ext Hepatotoxic

0.421718

Admet Unknown Alog P98

Molecular Surface Area

271.53

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

47.28

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.191

Admet Ext Ppb Applicability#Md

10.4228

Fda Maximum Daily Dose (Fdamdd)

0.863

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.2007

Admet Ext Ppb Applicability#Mdpvalue

0.768265

Molecular Fractional Polar Surface Area

0.174

Admet Ext Hepatotoxic Applicability#Md

11.074

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000189

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.004884

Quantitative Estimate Of Drug Likeness（Qed）

0.685