IngredientID 21022

Haplopine

C13H11NO4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 6Ingredient: 1Reference: 1Target: 9Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21022
Core Entity Id: 26551
Source Entity Count: 1
Preferred Name: Haplopine
Name En
Pubchem Id: 5281846
Smiles Canonical: COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O
Molecular Formula: C13H11NO4
Molecular Weight: 245.2340
Inchikey: LJKPBWHZRNQEMO-UHFFFAOYSA-N
Inchi: InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3
Isomeric Smiles: COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O
Cas Id: 5876-17-5
Ob Score: 32.2708
Mol Logp: 2.7038
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.7520
Polar Surface Area: 64.7200
Molecular Volume: 181.7800
Alogp: 2.2440

Names

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

Name

Haplopine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Haplopine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Haplopine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

haplopine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1363-10-6

Role

alias

Source

TCMBank

Preferred

Name

4,8-dimethoxy-9H-furo[2,3-b]quinolin-7-one

Role

alias

Source

HERB_v2

Preferred

Name

4,8-dimethoxy-9H-furo[2,3-b]quinolin-7-one

Role

alias

Source

TCMBank

Preferred

Name

4,8-dimethoxy-9H-furo[2,3-b]quinolin-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

4,8-dimethoxy-furo[2,3-b]quinolin-7-ol, AldrichCPR

Role

alias

Source

TCMBank

Preferred

Name

4,8-dimethoxyfurano[2,3-b]quinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

4,8-dimethoxyfuro[2,3-b]quinolin-7(9h)-one

Role

alias

Source

itcmdb_public

Preferred

Name

4,8-dimethoxyfuro[2,3-b]quinolin-7(9h)-one

Role

alias

Source

HERB_v2

Preferred

Name

4,8-dimethoxyfuro[2,3-b]quinolin-7(9h)-one

Role

alias

Source

TCMBank

Preferred

Name

4,8-dimethoxyfuro[2,3-b]quinolin-7-ol

Role

alias

Source

HERB_v2

Preferred

Name

4,8-dimethoxyfuro[2,3-b]quinolin-7-ol

Role

alias

Source

TCMBank

Preferred

Name

4,8-dimethoxyfuro[2,3-b]quinolin-7-ol

Role

alias

Source

itcmdb_public

Preferred

Name

5876-17-5

Role

alias

Source

TCMBank

Preferred

Name

5876-17-5

Role

alias

Source

itcmdb_public

Preferred

Name

5876-17-5

Role

alias

Source

HERB_v2

Preferred

Name

7-Hydroxy-8-methoxydictamnine

Role

alias

Source

TCMBank

Preferred

Name

7-Hydroxy-8-methoxydictamnine

Role

alias

Source

HERB_v2

Preferred

Name

7-Hydroxy-8-methoxydictamnine

Role

alias

Source

itcmdb_public

Preferred

Name

9509AF

Role

alias

Source

TCMBank

Preferred

Name

A2194/0092285

Role

alias

Source

TCMBank

Preferred

Name

A835051

Role

alias

Source

TCMBank

Preferred

Name

AC1L4WKL

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L4WKL

Role

alias

Source

HERB_v2

Preferred

Name

AC1L4WKL

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6BZM

Role

alias

Source

TCMBank

Preferred

Name

AIDS-342575

Role

alias

Source

TCMBank

Preferred

Name

AKOS000635187

Role

alias

Source

TCMBank

Preferred

Name

AKOS032948939

Role

alias

Source

TCMBank

Preferred

Name

BAS 00513816

Role

alias

Source

TCMBank

Preferred

Name

Bio-0229

Role

alias

Source

TCMBank

Preferred

Name

C10694

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5620

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5620

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5620

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL400257

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL455007

Role

alias

Source

TCMBank

Preferred

Name

CTK5A8833

Role

alias

Source

TCMBank

Preferred

Name

Furo(2,3-b)quinolin-7-ol, 4,8-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Furo(2,3-b)quinolin-7-ol, 4,8-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Furo(2,3-b)quinolin-7-ol, 4,8-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

Furo[2,3-b]quinoline, 4,8-dimethoxy-7-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

HMS1550C21

Role

alias

Source

TCMBank

Preferred

Name

HMS2270N15

Role

alias

Source

TCMBank

Preferred

Name

HMS3561H11

Role

alias

Source

TCMBank

Preferred

Name

Haplopine

Role

alias

Source

TCMBank

Preferred

Name

Heliparvifoline

Role

alias

Source

TCMBank

Preferred

Name

Heliparvifoline

Role

alias

Source

itcmdb_public

Preferred

Name

Heliparvifoline

Role

alias

Source

HERB_v2

Preferred

Name

MCULE-1281961921

Role

alias

Source

TCMBank

Preferred

Name

MLS001049015

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-898-934

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_182538

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_418227

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15263337

Role

alias

Source

TCMBank

Preferred

Name

SMR000387023

Role

alias

Source

TCMBank

Preferred

Name

ST083386

Role

alias

Source

TCMBank

Preferred

Name

STK762192

Role

alias

Source

TCMBank

Preferred

Name

TimTec1_005697

Role

alias

Source

TCMBank

Preferred

Name

ZINC00083885

Role

alias

Source

TCMBank

Preferred

Name

ZINC5998737

Role

alias

Source

TCMBank

Preferred

Name

似肉托果叶蜜茱萸; 白鲜皮

Role

TCM_name

Source

TCMBank

Preferred

Name

Sarcomelicope glauca; SI ROU TUO GUO YE MI ZHU YU; HUA JIAO LE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dictamnus dasycarpus; Cuspidate Pricklyash

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1363-10-64,8-dimethoxy-9H-furo[2,3-b]quinolin-7-one4,8-dimethoxy-furo[2,3-b]quinolin-7-ol, AldrichCPR4,8-dimethoxyfurano[2,3-b]quinolin-7-ol4,8-dimethoxyfuro[2,3-b]quinolin-7(9h)-one4,8-dimethoxyfuro[2,3-b]quinolin-7-ol5876-17-57-Hydroxy-8-methoxydictamnine9509AFA2194/0092285A835051AC1L4WKLAC1Q6BZMAIDS-342575AKOS000635187AKOS032948939BAS 00513816Bio-0229C10694CHEBI:5620CHEMBL400257CHEMBL455007CTK5A8833Furo(2,3-b)quinolin-7-ol, 4,8-dimethoxy-Furo[2,3-b]quinoline, 4,8-dimethoxy-7-hydroxy-HMS1550C21HMS2270N15HMS3561H11HeliparvifolineMCULE-1281961921MLS001049015MolPort-001-898-934Oprea1_182538Oprea1_418227SCHEMBL15263337SMR000387023ST083386STK762192TimTec1_005697ZINC00083885ZINC5998737似肉托果叶蜜茱萸; 白鲜皮Sarcomelicope glauca; SI ROU TUO GUO YE MI ZHU YU; HUA JIAO LEDictamnus dasycarpus; Cuspidate Pricklyash2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

5876-17-5

Herb

HBIN028793

Tcmid

9225

Tcmsp

MOL005096MOL013270

Sym Map

SMIT00591

Tcm Id

1616117326191263864

Pub Chem

5281846

Tcmbank

TCMBANKIN018326TCMBANKIN054364

Itcmdb Generated

ITX-INGREDIENT-DD74AFDF6168

Attributes

Merged source attributes and domain-specific metadata.

3.41938

2.4291

2.5772

Bic

0.71514

Cic

0.75054

Phi

2.51695

Sic

0.82001

Log D

2.243

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.244

Chi 0

12.6983

Chi 1

8.75755

Chi 2

7.61708

In Ch I

InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3

Mol Wt

245.234

Pmi X

104.233

Cas Id

5876-17-5

Energy

62.67

Sc 3 C

Sc 3 P

Smiles

COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O

Zagreb

37 Flag

Chi 3 C

1.08278

Chi 3 P

7.12161

Chi V 0

9.92857

Chi V 1

5.36808

Chi V 2

3.79858

C Count

Kappa 1

13.005

Kappa 2

5.17479

Kappa 3

2.07679

Mol Log P

2.703800000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

63.266

Chi 3 Ch

Dipole X

2.43132

Dipole Y

-2.61911

Dipole Z

0.00026

Iac Mean

1.6111

In Ch Ikey

LJKPBWHZRNQEMO-UHFFFAOYSA-N

Is Chiral

Ob Score

32.2708199332.2708232.271

Suppress

Tcm Name

似肉托果叶蜜茱萸; 白鲜皮

Admet Bbb

-0.492

Chi V 3 C

0.41249

Chi V 3 P

2.86634

Es Sum D O

Es Sum T N

E Adj Equ

238.874

E Adj Mag

339.763

Hba Count

Hbd Count

Iac Total

46.722

Jurs Rasa

0.72937

Jurs Rncg

0.21447

Jurs Rncs

8.31873

Jurs Rpcg

0.21494

Jurs Rpcs

1.81704

Jurs Rpsa

0.27062

Jurs Sasa

397.699

Jurs Tasa

290.073

Jurs Tpsa

107.626

Num Atoms

Num Bonds

Num Rings

Shadow Xy

68.4493

Shadow Xz

30.9863

Shadow Yz

22.2227

Shadow Nu

3.26682

Tcm Name2

Sarcomelicope glauca; SI ROU TUO GUO YE MI ZHU YU; HUA JIAO LE

V Adj Equ

174.706

V Adj Mag

212.877

Mol2 Path

/TCM_database/2003_3d_all/3718.mol2; /TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/白鲜皮/structure/haplopine.mol2

Reference

658, 1521, 4989, 5405

Chi V 3 Ch

Dipole Mag

3.57366

Es Sum Aa N

4.346

Es Sum Aa O

5.279

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.758

Es Sum Ss O

10.574

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.1582

Kappa 2 Am

4.06026

Kappa 3 Am

1.52875

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

6.632

Es Sum Aa Nh

Es Sum Aaa C

2.513

Es Sum Aas C

0.997

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

3.064

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

23.0397

Jurs Dpsa 3

49.8188

Jurs Fnsa 1

0.47103

Jurs Fnsa 2

-0.78649

Jurs Fnsa 3

-0.09418

Jurs Fpsa 1

0.52896

Jurs Fpsa 2

0.44779

Jurs Fpsa 3

0.03109

Jurs Pnsa 1

187.33

Jurs Pnsa 2

-312.783

Jurs Pnsa 3

-37.4528

Jurs Ppsa 1

210.369

Jurs Ppsa 3

12.366

Jurs Wnsa 1

74.5008

Jurs Wnsa 2

-124.393

Jurs Wnsa 3

-14.8949

Jurs Wpsa 1

83.6637

Jurs Wpsa 3

4.91795

Num Pi Bonds

Tcm Name En

Dictamnus dasycarpus; Cuspidate Pricklyash

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Admet Psa 2 D

62.491

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

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

2.104

Admet Ext Ppb

-3.24773

Drug Likeness

0.752

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

2.7836

Shadow Xyfrac

0.74829

Shadow Xzfrac

0.82043

Shadow Yzfrac

0.79365

Strain Energy

35.53

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

245.069

Molecular Sasa

415.608

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.1077

Shadow Ylength

8.23509

Shadow Zlength

3.40015

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O

Molecular Savol

369.6

Molecule Weight

245.25

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.04491

Admet Solubility

-3.469

Canonical Smiles

COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O

Herb Alias Names

5876-17-5Heliparvifoline4,8-dimethoxyfuro[2,3-b]quinolin-7-olCHEBI:5620Furo(2,3-b)quinolin-7-ol, 4,8-dimethoxy-4,8-Dimethoxyfuro[2,3-b]quinolin-7-ol7-Hydroxy-8-methoxydictamnine4,8-dimethoxy-9H-furo[2,3-b]quinolin-7-oneAC1L4WKL4,8-dimethoxyfuro[2,3-b]quinolin-7(9h)-one

Minimized Energy

27.14

Molecular Volume

181.78

Molecular Weight

245.23

Molecule Formula

C13H11NO4

Num Macro Chains

Molecular Formula

C13H11NO4

Molecular Formula

C13H11NO4

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

95.1787

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.031

Admet Ext Hepatotoxic

1.00326

Admet Unknown Alog P98

Molecular Surface Area

245.65

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

64.72

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.229

Admet Ext Ppb Applicability#Md

10.9849

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

23.9771

Admet Ext Ppb Applicability#Mdpvalue

0.494639

Molecular Fractional Polar Surface Area

0.263

Admet Ext Hepatotoxic Applicability#Md

11.891

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000251