IngredientID 27785

N-nornuciferine

C18H19NO2

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Herb: 8Ingredient: 1Target: 12Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27785
Core Entity Id: 34066
Source Entity Count: 1
Preferred Name: N-nornuciferine
Name En
Pubchem Id: 12313579
Smiles Canonical: COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC
Molecular Formula: C18H19NO2
Molecular Weight: 281.3550
Inchikey: QQKAHDMMPBQDAC-CQSZACIVSA-N
Inchi: InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m1/s1
Isomeric Smiles: COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)OC
Cas Id: 4846-19-9
Ob Score: 22.5258
Mol Logp: 3.1137
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.9170
Polar Surface Area: 30.4900
Molecular Volume: 230.8300
Alogp: 3.0310

Names

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

Name

N-Nornuciferine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

N-Nornuciferine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

N-nornuciferine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

N-nornuciferine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

N-nornuciferine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nornuciferine;n-nornuciferine;daechualkoloid A;(s)-nornuciferine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

莲子

Role

TCM_name

Source

TCMBank

Preferred

Name

Nelumbo nucifera Gaertn

Role

TCM_name2

Source

TCMBank

Preferred

Name

Nelumbo nucifera Gaertn

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline

Role

alias

Source

itcmdb_public

Preferred

Name

(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

Role

alias

Source

HERB_v2

Preferred

Name

(R)-Nornuciferine

Role

alias

Source

HERB_v2

Preferred

Name

(R)-Nornuciferine

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Dimethoxy-6a.beta.-noraporphine

Role

alias

Source

HERB_v2

Preferred

Name

1,2-Dimethoxy-6a.beta.-noraporphine

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Dimethoxynoraporphine

Role

alias

Source

TCMBank

Preferred

Name

4846-19-9

Role

alias

Source

itcmdb_public

Preferred

Name

4846-19-9

Role

alias

Source

HERB_v2

Preferred

Name

4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (+-)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)-

Role

alias

Source

itcmdb_public

Preferred

Name

54750-04-8

Role

alias

Source

TCMBank

Preferred

Name

6a.beta.-Noraporphine, 1,2-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

6a.beta.-Noraporphine, 1,2-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Daechualkaloid E

Role

alias

Source

itcmdb_public

Preferred

Name

Daechualkaloid E

Role

alias

Source

HERB_v2

Preferred

Name

NORAPORPHINE, 1,2-DIMETHOXY-

Role

alias

Source

TCMBank

Preferred

Name

dl-Nornuciferine

Role

alias

Source

TCMBank

Preferred

Name

nornuciferine

Role

alias

Source

TCMBank

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.固精缩尿止带药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

secure essence, reduce urination and check vaginal discharge

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Nornuciferine;n-nornuciferine;daechualkoloid A;(s)-nornuciferine莲子Nelumbo nucifera Gaertn(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline(R)-Nornuciferine1,2-Dimethoxy-6a.beta.-noraporphine1,2-Dimethoxynoraporphine4846-19-94H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (+-)- (9CI)4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)-54750-04-86a.beta.-Noraporphine, 1,2-dimethoxy-Daechualkaloid ENORAPORPHINE, 1,2-DIMETHOXY-dl-Nornuciferinenornuciferine14.收涩药(17-17)astringent medicinal3.固精缩尿止带药(6-6)secure essence, reduce urination and check vaginal discharge

Cross References

Trusted external identifiers retained for this final record.

Cas

4846-19-9

Herb

HBIN022544HBIN037169HBIN044236

Npass

NPC203784

Tcmid

1577234950

Tcmsp

MOL007216

Sym Map

SMIT00685

Pub Chem

12313579

Tcmbank

TCMBANKIN013953TCMBANKIN061681

Etcm Ingredient

N-Nornuciferine

Itcmdb Generated

ITX-INGREDIENT-1DE637840E71ITX-INGREDIENT-B79145BABEE6ITX-INGREDIENT-FDCD15D21E3A

Attributes

Merged source attributes and domain-specific metadata.

3.78494

2.04098

2.10277

Bic

0.77135

Cic

0.60737

Phi

3.06804

Sic

0.86171

Log D

1.843

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.031

Chi 0

14.397

Chi 1

10.33

Chi 2

9.02598

In Ch I

InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m1/s1

Mol Wt

281.355

Pmi X

184.089

Cas Id

4846-19-9

Energy

38.78

Sc 3 C

Sc 3 P

Smiles

COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OCc1([H])c(c2c(c(C([H])([H])C([H])([H])N3[H])c([H])c(OC([H])([H])[H])c2OC([H])([H])[H])[C@]3([H])C4([H])[H])c4c([H])c([H])c1[H]

Zagreb

118

37 Flag

Chi 3 C

1.16105

Chi 3 P

8.45185

Chi V 0

12.4019

Chi V 1

7.4257

Chi V 2

5.67785

C Count

Kappa 1

14.5833

Kappa 2

5.89387

Kappa 3

2.30687

Mol Log P

3.113700000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

83.657

Chi 3 Ch

Dipole X

3.58938

Dipole Y

-1.31257

Dipole Z

-0.21688

Iac Mean

1.37769

In Ch Ikey

QQKAHDMMPBQDAC-CQSZACIVSA-N

Is Chiral

Ob Score

22.5257883922.52622.631326;22.525788

Suppress

Tcm Name

莲子

Admet Bbb

0.298

Chi V 3 C

0.62298

Chi V 3 P

4.63978

Es Sum D O

Es Sum T N

E Adj Equ

307.432

E Adj Mag

429.05

Hba Count

Hbd Count

Iac Total

55.1078

Jurs Rasa

0.91129

Jurs Rncg

0.24912

Jurs Rncs

2.50912

Jurs Rpcg

0.31329

Jurs Rpcs

2.19441

Jurs Rpsa

0.0887

Jurs Sasa

439.962

Jurs Tasa

400.933

Jurs Tpsa

39.0285

Num Atoms

Num Bonds

Num Rings

Shadow Xy

79.1291

Shadow Xz

39.9446

Shadow Yz

35.3305

Shadow Nu

2.70078

Tcm Name2

Nelumbo nucifera Gaertn

V Adj Equ

218.92

V Adj Mag

268.078

Mol2 Path

/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/莲子/Nelumbo nucifera Gaertn/Structure/N-nornuciferine.mol2

Chi V 3 Ch

Dipole Mag

3.82799

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

11.284

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.0158

Kappa 2 Am

4.95006

Kappa 3 Am

1.85264

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

10.769

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

8.358

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

3.437

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

3.65

Es Sum Sss N

Jurs Dpsa 1

-137.571

Jurs Dpsa 3

28.4113

Jurs Fnsa 1

0.65634

Jurs Fnsa 2

-0.91297

Jurs Fnsa 3

-0.04833

Jurs Fpsa 1

0.34365

Jurs Fpsa 2

0.12389

Jurs Fpsa 3

0.01624

Jurs Pnsa 1

288.767

Jurs Pnsa 2

-401.67

Jurs Pnsa 3

-21.2634

Jurs Ppsa 1

151.195

Jurs Ppsa 3

7.14791

Jurs Wnsa 1

127.046

Jurs Wnsa 2

-176.72

Jurs Wnsa 3

-9.35507

Jurs Wpsa 1

66.5202

Jurs Wpsa 3

3.14481

Num Pi Bonds

Tcm Name En

Nelumbo nucifera Gaertn

Level1 Name

14.收涩药(17-17)

Level2 Name

3.固精缩尿止带药(6-6)

Admet Psa 2 D

30.67

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

3.112

Es Sum Ss Nh2

Es Sum Sss Ch

0.387

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.031

Admet Ext Ppb

0.617245

Drug Likeness

0.917

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

2.77

Shadow Xyfrac

0.58475

Shadow Xzfrac

0.70827

Shadow Yzfrac

0.70513

Strain Energy

32.18

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

281.142

Molecular Sasa

486.186

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.3416

Shadow Ylength

10.9646

Shadow Zlength

4.56965

Level1 Name En

astringent medicinal

Level2 Name En

secure essence, reduce urination and check vaginal discharge

Admet Bbb Level

Isomeric Smiles

COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)OC

Molecular Savol

425.424

Molecule Weight

281.38

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.10949

Admet Solubility

-4.664

Canonical Smiles

COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC

Herb Alias Names

4846-19-9(R)-Nornuciferine6a.beta.-Noraporphine, 1,2-dimethoxy-(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline1,2-Dimethoxy-6a.beta.-noraporphineDaechualkaloid E4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (R)-4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-(6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline

Minimized Energy

6.6

Molecular Weight

281.140

Molecular Volume

230.83

Molecular Weight

281.349281.35

Molecule Formula

C18H19NO2

Num Macro Chains

Molecular Formula

C18H19NO2

Molecular Formula

C18H19NO2

Molecular Formula

C18H19NO2

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

43.8001

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.854

Admet Ext Hepatotoxic

-0.301862

Admet Unknown Alog P98

Molecular Surface Area

282.47

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

30.49

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.09

Admet Ext Ppb Applicability#Md

9.45782

Fda Maximum Daily Dose (Fdamdd)

0.907

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.5165

Admet Ext Ppb Applicability#Mdpvalue

0.980523

Molecular Fractional Polar Surface Area

0.107

Admet Ext Hepatotoxic Applicability#Md

9.09241

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.052058

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.41092

Quantitative Estimate Of Drug Likeness（Qed）

0.917