IngredientID 30830

Przewaquinone a

C19H18O4

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Herb: 6Ingredient: 1Target: 13Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30830
Core Entity Id: 37451
Source Entity Count: 1
Preferred Name: Przewaquinone a
Name En
Pubchem Id: 619402
Smiles Canonical: CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
Molecular Formula: C19H18O4
Molecular Weight: 310.3490
Inchikey: CEHVTERMWMYLCP-UHFFFAOYSA-N
Inchi: InChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3
Isomeric Smiles: CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C
Cas Id
Ob Score: 21.9069
Mol Logp: 3.4318
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.8190
Polar Surface Area: 67.5100
Molecular Volume: 245.5800
Alogp: 3.5700

Names

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

Name

Przewaquinone A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Przewaquinone A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Przewaquinone a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Przewaquinone a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

przewaquinone A

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

1-(Hydroxymethyl)-6,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione

Role

alias

Source

TCMBank

Preferred

Name

1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione

Role

alias

Source

TCMBank

Preferred

Name

1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione

Role

alias

Source

TCMBank

Preferred

Name

6,6-dimethyl-1-methylol-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone

Role

alias

Source

TCMBank

Preferred

Name

76843-23-7

Role

alias

Source

HERB_v2

Preferred

Name

76843-23-7

Role

alias

Source

itcmdb_public

Preferred

Name

BDA84323

Role

alias

Source

itcmdb_public

Preferred

Name

BDA84323

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50604718

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50604718

Role

alias

Source

HERB_v2

Preferred

Name

CEHVTERMWMYLCP-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

CEHVTERMWMYLCP-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL578036

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL578036

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101345818

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101345818

Role

alias

Source

HERB_v2

Preferred

Name

Phenanthrol[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-1-(hydroxymethyl)-6,6-dimethyl-

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL16152272

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16152272

Role

alias

Source

HERB_v2

Preferred

Name

przewaquinone a

Role

alias

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

紫丹参

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI DAN SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Manchurian Sage*

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

丹蔘(鼠尾草)Salvia spp1-(Hydroxymethyl)-6,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g][1]benzoxole-10,11-dione1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-dione6,6-dimethyl-1-methylol-8,9-dihydro-7H-naphtho[8,7-g]benzofuran-10,11-quinone76843-23-7BDA84323BDBM50604718CEHVTERMWMYLCP-UHFFFAOYSA-NCHEMBL578036DTXSID101345818Phenanthrol[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-1-(hydroxymethyl)-6,6-dimethyl-SCHEMBL161522728.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal紫丹参ZI DAN SHENManchurian Sage*

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040995

Npass

NPC221992

Tcmid

17997

Tcmsp

MOL007067

Sym Map

SMIT08577

Tcm Id

1512

Pub Chem

619402

Tcmbank

TCMBANKIN049269TCMBANKIN051051

Etcm Ingredient

Przewaquinone A

Itcmdb Generated

ITX-INGREDIENT-0DB0598E7D31ITX-INGREDIENT-205A86689F52

Attributes

Merged source attributes and domain-specific metadata.

3.53421

1.99808

2.05647

Bic

0.69762

Cic

0.98934

Phi

2.90957

Sic

0.78129

Log D

3.57

Sc 0

Sc 1

Sc 2

Type

Blood ingredients

Alog P

3.57

Chi 0

16.353

Chi 1

10.9535

Chi 2

10.6748

In Ch I

InChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3

Mol Wt

310.349

Pmi X

115.276

Energy

46.34

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])C([H])([H])c(c(C(=O)C(=O)c(c(C([H])([H])O[H])c([H])o2)c23)c3c([H])c4[H])c4C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]

Zagreb

134

37 Flag

Chi 3 C

2.35036

Chi 3 P

9.70636

Chi V 0

13.2324

Chi V 1

7.92432

Chi V 2

7.0331

C Count

Kappa 1

16.4674

Kappa 2

5.77156

Kappa 3

2.36495

Mol Log P

3.431800000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

86.863

Chi 3 Ch

Dipole X

1.51525

Dipole Y

-2.19991

Dipole Z

-0.07443

Iac Mean

1.36317

In Ch Ikey

CEHVTERMWMYLCP-UHFFFAOYSA-N

Is Chiral

Ob Score

21.90685321.906853321.907

Suppress

Tcm Name

丹蔘(鼠尾草)

Admet Bbb

-0.126

Chi V 3 C

1.56998

Chi V 3 P

5.21311

Es Sum D O

25.302

Es Sum T N

E Adj Equ

360.37

E Adj Mag

521.319

Hba Count

Hbd Count

Iac Total

55.8903

Jurs Rasa

0.68197

Jurs Rncg

0.2307

Jurs Rncs

11.173

Jurs Rpcg

0.2841

Jurs Rpcs

2.26439

Jurs Rpsa

0.31802

Jurs Sasa

472.443

Jurs Tasa

322.196

Jurs Tpsa

150.248

Num Atoms

Num Bonds

Num Rings

Shadow Xy

82.2507

Shadow Xz

48.2135

Shadow Yz

29.6559

Shadow Nu

2.48175

Tcm Name2

ZI DAN SHEN

V Adj Equ

245.233

V Adj Mag

296.423

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/przewaquinone A.mol2

Reference

5, 658, 721, 1697, 1698

Chi V 3 Ch

Dipole Mag

2.67228

Es Sum Aa N

Es Sum Aa O

5.533

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.371

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.3959

Kappa 2 Am

4.64854

Kappa 3 Am

1.81447

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

5.31

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

4.347

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-1.042

Es Sum S Ch3

4.35

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-254.587

Jurs Dpsa 3

64.5527

Jurs Fnsa 1

0.76943

Jurs Fnsa 2

-1.30591

Jurs Fnsa 3

-0.11761

Jurs Fpsa 1

0.23056

Jurs Fpsa 2

0.19166

Jurs Fpsa 3

0.01903

Jurs Pnsa 1

363.515

Jurs Pnsa 2

-616.964

Jurs Pnsa 3

-55.5615

Jurs Ppsa 1

108.928

Jurs Ppsa 3

8.99115

Jurs Wnsa 1

171.74

Jurs Wnsa 2

-291.481

Jurs Wnsa 3

-26.2497

Jurs Wpsa 1

51.4625

Jurs Wpsa 3

4.24781

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

67.971

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

2.57

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

0.005

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.57

Admet Ext Ppb

1.73815

Drug Likeness

0.819

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

3.14685

Shadow Xyfrac

0.72655

Shadow Xzfrac

0.60223

Shadow Yzfrac

0.65012

Strain Energy

24.46

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

310.121

Molecular Sasa

487.488

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.0955

Shadow Ylength

8.03138

Shadow Zlength

5.67966

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=C4CO)C

Molecular Savol

430.106

Molecule Weight

310.37

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.25936

Admet Solubility

-5.029

Canonical Smiles

CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C

Herb Alias Names

76843-23-71-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dioneCHEMBL578036SCHEMBL16152272CEHVTERMWMYLCP-UHFFFAOYSA-NDTXSID101345818BDA84323BDBM50604718

Minimized Energy

21.88

Molecular Weight

310.120

Molecular Volume

245.58

Molecular Weight

310.344

Molecule Formula

C19H19O5

Num Macro Chains

Molecular Formula

C19H18O4

Molecular Formula

C19H18O4

Molecular Formula

C19H18O4

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

122.57

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.093

Admet Ext Hepatotoxic

-2.29195

Admet Unknown Alog P98

Molecular Surface Area

311.99

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

67.51

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.251

Admet Ext Ppb Applicability#Md

9.44459

Fda Maximum Daily Dose (Fdamdd)

0.552

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.0778

Admet Ext Ppb Applicability#Mdpvalue

0.981393

Molecular Fractional Polar Surface Area

0.216

Admet Ext Hepatotoxic Applicability#Md

9.38706

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00249

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.276185

Quantitative Estimate Of Drug Likeness（Qed）

0.819