IngredientID 17001

Dictamine

C12H9NO2

Relationship Network

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Herb: 12Ingredient: 1Reference: 4Target: 7Links: 23

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17001
Core Entity Id: 22066
Source Entity Count: 1
Preferred Name: Dictamine
Name En
Pubchem Id: 68085
Smiles Canonical: COC1=C2C=COC2=NC3=CC=CC=C31
Molecular Formula: C12H9NO2
Molecular Weight: 199.2090
Inchikey: WIONIXOBNMDJFJ-UHFFFAOYSA-N
Inchi: InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3
Isomeric Smiles: COC1=C2C=COC2=NC3=CC=CC=C31
Cas Id: 484-29-7
Ob Score: 31.3890
Mol Logp: 2.9896
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.6040
Polar Surface Area: 35.2600
Molecular Volume: 149.2000
Alogp: 2.5020

Names

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

Name

Dictamine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dictamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dictamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dictamine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dictamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-27-00-02030 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

4-Methoxyfuro[2,3-b]quinoline

Role

alias

Source

HERB_v2

Preferred

Name

4-Methoxyfuro[2,3-b]quinoline

Role

alias

Source

itcmdb_public

Preferred

Name

4-methoxyfuro[2,3-b]quinoline

Role

alias

Source

TCMBank

Preferred

Name

484-29-7

Role

alias

Source

TCMBank

Preferred

Name

484-29-7

Role

alias

Source

itcmdb_public

Preferred

Name

484-29-7

Role

alias

Source

HERB_v2

Preferred

Name

484D297

Role

alias

Source

TCMBank

Preferred

Name

AC1L2901

Role

alias

Source

TCMBank

Preferred

Name

AC1Q4FDA

Role

alias

Source

TCMBank

Preferred

Name

AKOS006274709

Role

alias

Source

TCMBank

Preferred

Name

AM-331/20711025

Role

alias

Source

TCMBank

Preferred

Name

AN-45222

Role

alias

Source

TCMBank

Preferred

Name

BRD-K29178788-001-01-2

Role

alias

Source

TCMBank

Preferred

Name

BRN 0176932

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001682

Role

alias

Source

TCMBank

Preferred

Name

C10660

Role

alias

Source

TCMBank

Preferred

Name

C12H9NO2

Role

alias

Source

TCMBank

Preferred

Name

CCG-38624

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 1583

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 1583

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 1583

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:4512

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL22533

Role

alias

Source

TCMBank

Preferred

Name

CS-3267

Role

alias

Source

TCMBank

Preferred

Name

CTK4J0807

Role

alias

Source

TCMBank

Preferred

Name

DTXSID0041012

Role

alias

Source

TCMBank

Preferred

Name

Dectamine

Role

alias

Source

HERB_v2

Preferred

Name

Dectamine

Role

alias

Source

itcmdb_public

Preferred

Name

Dictamnine

Role

alias

Source

HERB_v2

Preferred

Name

Dictamnine

Role

alias

Source

itcmdb_public

Preferred

Name

Diktaminin

Role

alias

Source

itcmdb_public

Preferred

Name

Diktaminin

Role

alias

Source

HERB_v2

Preferred

Name

Diktaminin

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006140

Role

alias

Source

TCMBank

Preferred

Name

FT-0686595

Role

alias

Source

TCMBank

Preferred

Name

Furo(2,3-b)quinoline, 4-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

Furo(2,3-b)quinoline, 4-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Furo[2,3-b]quinoline, 4-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

HMS3561L11

Role

alias

Source

TCMBank

Preferred

Name

HQZ3798D0A

Role

alias

Source

TCMBank

Preferred

Name

HY-N0849

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001084

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001077

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003645

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006213

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000802

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001706

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001077

Role

alias

Source

TCMBank

Preferred

Name

LS-70926

Role

alias

Source

TCMBank

Preferred

Name

MCULE-6817939774

Role

alias

Source

TCMBank

Preferred

Name

MolPort-003-665-620

Role

alias

Source

TCMBank

Preferred

Name

N2224

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095429-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095429-02

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_134081

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_294767

Role

alias

Source

TCMBank

Preferred

Name

Q-100537

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1760700

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066336.P001

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000417

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM100541

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002442

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002442-1

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000044

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000349

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000101

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001383

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000086

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000597

Role

alias

Source

TCMBank

Preferred

Name

UNII-HQZ3798D0A

Role

alias

Source

HERB_v2

Preferred

Name

UNII-HQZ3798D0A

Role

alias

Source

TCMBank

Preferred

Name

UNII-HQZ3798D0A

Role

alias

Source

itcmdb_public

Preferred

Name

V0176

Role

alias

Source

TCMBank

Preferred

Name

VU0243862-3

Role

alias

Source

TCMBank

Preferred

Name

WIONIXOBNMDJFJ-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZINC265517

Role

alias

Source

TCMBank

Preferred

Name

dictamine

Role

alias

Source

TCMBank

Preferred

Name

dictamnine

Role

alias

Source

TCMBank

Preferred

Name

白鲜皮;岩椒草;竹叶椒;阿诺提花椒;得卡瑞花椒;樗叶花椒;竹叶椒根;日本白松风草

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI XIAN PI;A NUO TI JIAO PI;YAN JIAO CAO;ZHU YE JIAO;A NUO TI HUA JIAO;DE KA RUI HUA JIAO;CHU YE HUA JIAO;ZHU YE JIAO GEN;RI BEN BAI SONG FENG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dictamnus dasycarpus;Densefruit Pittany Root-bark;White Chinaure ;Bambooleaf Pricklyash;Arnotti Pricklyash*;Decary PrickIyash*;Ailanthus-like Pricklyash;Bambooleaf Pricklyash Root;Japanese White Chinaure* ;Ailanthus-like Pricklyash Bark

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.

4-27-00-02030 (Beilstein Handbook Reference)4-Methoxyfuro[2,3-b]quinoline484-29-7484D297AC1L2901AC1Q4FDAAKOS006274709AM-331/20711025AN-45222BRD-K29178788-001-01-2BRN 0176932BSPBio_001682C10660C12H9NO2CCG-38624CCRIS 1583CHEBI:4512CHEMBL22533CS-3267CTK4J0807DTXSID0041012DectamineDictamnineDiktamininDivK1c_006140FT-0686595Furo(2,3-b)quinoline, 4-methoxy-Furo[2,3-b]quinoline, 4-methoxy-HMS3561L11HQZ3798D0AHY-N0849KBio1_001084KBio2_001077KBio2_003645KBio2_006213KBio3_000802KBioGR_001706KBioSS_001077LS-70926MCULE-6817939774MolPort-003-665-620N2224NCGC00095429-01NCGC00095429-02Oprea1_134081Oprea1_294767Q-100537SCHEMBL1760700SDCCGMLS-0066336.P001SPBio_000417SPECTRUM100541SR-05000002442SR-05000002442-1SpecPlus_000044Spectrum2_000349Spectrum3_000101Spectrum4_001383Spectrum5_000086Spectrum_000597UNII-HQZ3798D0AV0176VU0243862-3WIONIXOBNMDJFJ-UHFFFAOYSA-NZINC265517白鲜皮;岩椒草;竹叶椒;阿诺提花椒;得卡瑞花椒;樗叶花椒;竹叶椒根;日本白松风草BAI XIAN PI;A NUO TI JIAO PI;YAN JIAO CAO;ZHU YE JIAO;A NUO TI HUA JIAO;DE KA RUI HUA JIAO;CHU YE HUA JIAO;ZHU YE JIAO GEN;RI BEN BAI SONG FENG CAODictamnus dasycarpus;Densefruit Pittany Root-bark;White Chinaure ;Bambooleaf Pricklyash;Arnotti Pricklyash*;Decary PrickIyash*;Ailanthus-like Pricklyash;Bambooleaf Pricklyash Root;Japanese White Chinaure* ;Ailanthus-like Pricklyash Bark2.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

484-29-7

Hit

C0016

Herb

HBIN023700HBIN023701

Npass

NPC269367

Tcmid

356585444

Tcmsp

MOL002653

Sym Map

SMIT04856SMIT15046

Tcm Id

115861192317083170841727119056190571905820674246134939

Pub Chem

68085

Tcmbank

TCMBANKIN061698TCMBANKIN050557

Etcm Ingredient

Dictamine

Itcmdb Generated

ITX-INGREDIENT-4F3929A23A19ITX-INGREDIENT-2298C9B2AC7C

Attributes

Merged source attributes and domain-specific metadata.

2.78989

2.48623

2.60182

Bic

0.60456

Cic

1.11699

Phi

1.72625

Sic

0.71409

Log D

2.504

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.502

Chi 0

10.2507

Chi 1

7.39817

Chi 2

6.37103

In Ch I

InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

Mol Wt

199.209

Pmi X

72.6339

Cas Id

484-29-7

Energy

58.19

Sc 3 C

Sc 3 P

Smiles

COC1=C2C=COC2=NC3=CC=CC=C31

Zagreb

37 Flag

Chi 3 C

0.74158

Chi 3 P

5.86253

Chi V 0

8.22781

Chi V 1

4.69877

Chi V 2

3.30162

C Count

Kappa 1

10.173

Kappa 2

4.10763

Kappa 3

1.64571

Mol Log P

2.989600000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

55.109

Chi 3 Ch

Dipole X

-1.86477

Dipole Y

-0.95467

Dipole Z

0.0005

Iac Mean

1.52042

In Ch Ikey

WIONIXOBNMDJFJ-UHFFFAOYSA-N

Is Chiral

Ob Score

31.38931.38918231.38918213

Suppress

Tcm Name

白鲜皮;岩椒草;竹叶椒;阿诺提花椒;得卡瑞花椒;樗叶花椒;竹叶椒根;日本白松风草

Admet Bbb

0.058

Chi V 3 C

0.30556

Chi V 3 P

2.4642

Es Sum D O

Es Sum T N

E Adj Equ

187.469

E Adj Mag

268.078

Hba Count

Hbd Count

Iac Total

36.4902

Jurs Rasa

0.82626

Jurs Rncg

0.31578

Jurs Rncs

4.4663

Jurs Rpcg

0.3411

Jurs Rpcs

3.04823

Jurs Rpsa

0.17373

Jurs Sasa

346.39

Jurs Tasa

286.209

Jurs Tpsa

60.1814

Num Atoms

Num Bonds

Num Rings

Shadow Xy

57.1796

Shadow Xz

28.6953

Shadow Yz

22.1093

Shadow Nu

3.02904

Tcm Name2

BAI XIAN PI;A NUO TI JIAO PI;YAN JIAO CAO;ZHU YE JIAO;A NUO TI HUA JIAO;DE KA RUI HUA JIAO;CHU YE HUA JIAO;ZHU YE JIAO GEN;RI BEN BAI SONG FENG CAO

V Adj Equ

137.838

V Adj Mag

172.974

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/白鲜皮/structure/dictamnine.mol2

Chi V 3 Ch

Dipole Mag

2.09493

Es Sum Aa N

4.399

Es Sum Aa O

5.277

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

5.399

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

8.43934

Kappa 2 Am

3.06823

Kappa 3 Am

1.13406

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

11.349

Es Sum Aa Nh

Es Sum Aaa C

3.423

Es Sum Aas C

0.823

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

1.66

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-73.4654

Jurs Dpsa 3

32.3074

Jurs Fnsa 1

0.60604

Jurs Fnsa 2

-0.66749

Jurs Fnsa 3

-0.07033

Jurs Fpsa 1

0.39395

Jurs Fpsa 2

0.21005

Jurs Fpsa 3

0.02294

Jurs Pnsa 1

209.928

Jurs Pnsa 2

-231.208

Jurs Pnsa 3

-24.3594

Jurs Ppsa 1

136.462

Jurs Ppsa 3

7.94801

Jurs Wnsa 1

72.7169

Jurs Wnsa 2

-80.0883

Jurs Wnsa 3

-8.43784

Jurs Wpsa 1

47.2692

Jurs Wpsa 3

2.75311

Num Pi Bonds

Tcm Name En

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Admet Psa 2 D

32.745

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

2.362

Admet Ext Ppb

-2.18532

Drug Likeness

0.604

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

2.36616

Shadow Xyfrac

0.67536

Shadow Xzfrac

0.81944

Shadow Yzfrac

0.791

Strain Energy

35.2

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

199.063

Molecular Sasa

369.787

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.2991

Shadow Ylength

8.22059

Shadow Zlength

3.4001

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C2C=COC2=NC3=CC=CC=C31

Molecular Savol

329.65

Molecule Weight

199.22

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.74181

Admet Solubility

-3.986

Canonical Smiles

COC1=C2C=COC2=NC3=CC=CC=C31

Herb Alias Names

Dictamnine484-29-74-Methoxyfuro[2,3-b]quinolineFuro[2,3-b]quinoline, 4-methoxy-CCRIS 1583DiktamininFuro(2,3-b)quinoline, 4-methoxy-UNII-HQZ3798D0ADictamnineDectamine

Minimized Energy

22.99

Molecular Weight

199.060

Molecular Volume

149.2

Molecular Weight

199.21

Molecule Formula

C12H9NO2

Num Macro Chains

Molecular Formula

C12H9NO2

Molecular Formula

C12H9NO2

Molecular Formula

C12H9NO2

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

53.6465

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.606

Admet Ext Hepatotoxic

1.7514

Admet Unknown Alog P98

Molecular Surface Area

198.99

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

35.26

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.145

Admet Ext Ppb Applicability#Md

9.88535

Fda Maximum Daily Dose (Fdamdd)

0.142

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

17.1419

Admet Ext Ppb Applicability#Mdpvalue

0.928748

Molecular Fractional Polar Surface Area

0.177

Admet Ext Hepatotoxic Applicability#Md

11.545

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000951

Quantitative Estimate Of Drug Likeness（Qed）

0.604