IngredientID 25274

Lysicamine

C18H13NO3

Relationship Network

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

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25274
Core Entity Id: 31285
Source Entity Count: 1
Preferred Name: Lysicamine
Name En
Pubchem Id: 122691
Smiles Canonical: COc1cc2ccnc3c2c(c1OC)-c1ccccc1C3=O
Molecular Formula: C18H13NO3
Molecular Weight: 291.3060
Inchikey: DPBMWJXWUINLQT-UHFFFAOYSA-N
Inchi: InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3
Isomeric Smiles: COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC=CC=C42)OC
Cas Id: 15444-20-9
Ob Score: 15.6448
Mol Logp: 3.4634
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.5670
Polar Surface Area: 48.4200
Molecular Volume: 222.6000
Alogp: 3.0760

Names

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

Name

Lysicamine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lysicamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lysicamine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lysicamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

lysicamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

厚朴

Role

TCM_name

Source

TCMBank

Preferred

Name

Magnolia officinalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,2-Dimethoxy-7H-dibenzo(de,g)quinolin-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-Dimethoxy-7H-dibenzo(de,g)quinolin-7-one

Role

alias

Source

HERB_v2

Preferred

Name

15444-20-9

Role

alias

Source

itcmdb_public

Preferred

Name

15444-20-9

Role

alias

Source

HERB_v2

Preferred

Name

6L30DD6R7O

Role

alias

Source

itcmdb_public

Preferred

Name

6L30DD6R7O

Role

alias

Source

HERB_v2

Preferred

Name

7H-Dibenzo(de,g)quinolin-7-one, 1,2-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

7H-Dibenzo(de,g)quinolin-7-one, 1,2-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

BRN 1486372

Role

alias

Source

itcmdb_public

Preferred

Name

BRN 1486372

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 3813

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 3813

Role

alias

Source

HERB_v2

Preferred

Name

NSC 628003

Role

alias

Source

HERB_v2

Preferred

Name

NSC-628003

Role

alias

Source

itcmdb_public

Preferred

Name

Oxonuciferine

Role

alias

Source

HERB_v2

Preferred

Name

Oxonuciferine

Role

alias

Source

itcmdb_public

Preferred

Name

16.化湿药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

酸枣仁;台湾哥纳香;北马兜铃根

Role

TCM_name

Source

TCMBank

Preferred

Name

SUAN ZAO REN; TAI WAN GE NA XIANG; BEI MA DOU LING GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spine Date Seed ; Taiwan Goniothalamus; Northern Dutchmanspipe Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-ushinsunine-beta-N-oxide

Role

alias

Source

TCMBank

Preferred

Name

1,2-Dimethoxy-7H-dibenzo[de,g]quinolin-7-one

Role

alias

Source

TCMBank

Preferred

Name

15,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,9,11,13(17),14-OCTAEN-8-ONE

Role

alias

Source

TCMBank

Preferred

Name

5-21-13-00382 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

7H-Dibenzo(de,g)quinolin-7-one, 1,2-dimethoxy- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

7H-Dibenzo[de,g]quinolin-7-one, 1,2-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

AC1L3V30

Role

alias

Source

TCMBank

Preferred

Name

AIDS008762

Role

alias

Source

TCMBank

Preferred

Name

AKOS028110808

Role

alias

Source

TCMBank

Preferred

Name

BDBM50292452

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:70650

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL510090

Role

alias

Source

TCMBank

Preferred

Name

D01RUH

Role

alias

Source

TCMBank

Preferred

Name

DPBMWJXWUINLQT-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

DTXSID00165628

Role

alias

Source

TCMBank

Preferred

Name

LS-97036

Role

alias

Source

TCMBank

Preferred

Name

MolPort-044-754-181

Role

alias

Source

TCMBank

Preferred

Name

Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL2046474

Role

alias

Source

TCMBank

Preferred

Name

UNII-6L30DD6R7O

Role

alias

Source

TCMBank

Preferred

Name

oxonuciferine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

厚朴Magnolia officinalis1,2-Dimethoxy-7H-dibenzo(de,g)quinolin-7-one15444-20-96L30DD6R7O7H-Dibenzo(de,g)quinolin-7-one, 1,2-dimethoxy-BRN 1486372CCRIS 3813NSC 628003NSC-628003Oxonuciferine16.化湿药(9-9)dampness-resolving medicinal酸枣仁;台湾哥纳香;北马兜铃根SUAN ZAO REN; TAI WAN GE NA XIANG; BEI MA DOU LING GENSpine Date Seed ; Taiwan Goniothalamus; Northern Dutchmanspipe Root(+)-ushinsunine-beta-N-oxide1,2-Dimethoxy-7H-dibenzo[de,g]quinolin-7-one15,16-DIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(16),2,4,6,9,11,13(17),14-OCTAEN-8-ONE5-21-13-00382 (Beilstein Handbook Reference)7H-Dibenzo(de,g)quinolin-7-one, 1,2-dimethoxy- (9CI)7H-Dibenzo[de,g]quinolin-7-one, 1,2-dimethoxy-AC1L3V30AIDS008762AKOS028110808BDBM50292452CHEBI:70650CHEMBL510090D01RUHDPBMWJXWUINLQT-UHFFFAOYSA-NDTXSID00165628LS-97036MolPort-044-754-181Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2-dimethoxy-SCHEMBL2046474UNII-6L30DD6R7O

Cross References

Trusted external identifiers retained for this final record.

Cas

15444-20-9

Herb

HBIN034033HBIN038458

Npass

NPC210434

Tcmid

1325135574

Tcmsp

MOL005239

Sym Map

SMIT07024SMIT16381

Tcm Id

20509

Pub Chem

122691

Tcmbank

TCMBANKIN005309TCMBANKIN056412TCMBANKIN061680

Etcm Ingredient

Lysicamine

Itcmdb Generated

ITX-INGREDIENT-D5942DB8C430ITX-INGREDIENT-E9F48A2EF9D0ITX-INGREDIENT-9BFC64AC4B3F

Attributes

Merged source attributes and domain-specific metadata.

3.75444

2.21687

2.29456

Bic

0.73493

Cic

0.70499

Phi

2.82148

Sic

0.84191

Log D

3.076

Sc 0

Sc 1

Sc 2

Alog P

3.076

Chi 0

15.2672

Chi 1

10.7576

Chi 2

9.45695

In Ch I

InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3

Mol Wt

291.306

Pmi X

196.549

Cas Id

15444-20-9

Energy

45.88

Sc 3 C

Sc 3 P

Smiles

c1([H])c([H])c(c2c(c(c([H])c(OC([H])([H])[H])c2OC([H])([H])[H])c([H])c([H])n3)c3C4=O)c4c([H])c1[H]

Zagreb

124

37 Flag

Chi 3 C

1.29233

Chi 3 P

9.01664

Chi V 0

12.2134

Chi V 1

6.93738

Chi V 2

5.11945

C Count

Kappa 1

15.5232

Kappa 2

6.13586

Kappa 3

2.33918

Mol Log P

3.463400000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

82.559

Chi 3 Ch

Dipole X

-2.62865

Dipole Y

-0.23779

Dipole Z

0.00031

Iac Mean

1.47444

In Ch Ikey

DPBMWJXWUINLQT-UHFFFAOYSA-N

Is Chiral

Ob Score

15.6447994415.645

Suppress

Tcm Name

厚朴

Admet Bbb

0.062

Chi V 3 C

0.56956

Chi V 3 P

4.0508

Es Sum D O

12.713

Es Sum T N

E Adj Equ

327.965

E Adj Mag

459.5

Hba Count

Hbd Count

Iac Total

51.6056

Jurs Rasa

0.82482

Jurs Rncg

0.22652

Jurs Rncs

2.03881

Jurs Rpcg

0.28521

Jurs Rpcs

2.06663

Jurs Rpsa

0.17517

Jurs Sasa

443.331

Jurs Tasa

365.671

Jurs Tpsa

77.6602

Num Atoms

Num Bonds

Num Rings

Shadow Xy

82.3839

Shadow Xz

34.2651

Shadow Yz

29.968

Shadow Nu

3.59525

Tcm Name2

SUAN ZAO REN; TAI WAN GE NA XIANG; BEI MA DOU LING GEN

V Adj Equ

232.024

V Adj Mag

282.193

Mol2 Path

/TCM_database/16.化湿药(9-9)/厚朴/structure/lysicamine.mol2

Reference

5836604686

Chi V 3 Ch

Dipole Mag

2.63937

Es Sum Aa N

4.302

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

11.045

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.1272

Kappa 2 Am

4.72854

Kappa 3 Am

1.68716

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

12.931

Es Sum Aa Nh

Es Sum Aaa C

1.74

Es Sum Aas C

4.105

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.055

Es Sum S Ch3

3.215

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-33.7024

Jurs Dpsa 3

38.9203

Jurs Fnsa 1

0.53801

Jurs Fnsa 2

-0.82309

Jurs Fnsa 3

-0.064

Jurs Fpsa 1

0.46198

Jurs Fpsa 2

0.3436

Jurs Fpsa 3

0.02379

Jurs Pnsa 1

238.517

Jurs Pnsa 2

-364.899

Jurs Pnsa 3

-28.3698

Jurs Ppsa 1

204.814

Jurs Ppsa 3

10.5505

Jurs Wnsa 1

105.742

Jurs Wnsa 2

-161.771

Jurs Wnsa 3

-12.5772

Jurs Wpsa 1

90.8005

Jurs Wpsa 3

4.67736

Num Pi Bonds

Tcm Name En

Magnolia officinalis

Level1 Name

16.化湿药(9-9)

Admet Psa 2 D

46.422

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

3.076

Admet Ext Ppb

4.61962

Drug Likeness

0.567

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

2.91309

Shadow Xyfrac

0.62933

Shadow Xzfrac

0.82437

Shadow Yzfrac

0.82304

Strain Energy

43.33

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

291.09

Molecular Sasa

471.3

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.2244

Shadow Ylength

10.7086

Shadow Zlength

3.40016

Level1 Name En

dampness-resolving medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC=CC=C42)OC

Molecular Savol

420.35

Molecule Weight

291.32

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.37503

Admet Solubility

-4.979

Canonical Smiles

COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC=CC=C42)OC

Herb Alias Names

15444-20-9OxonuciferineCCRIS 38131,2-Dimethoxy-7H-dibenzo(de,g)quinolin-7-oneNSC 628003BRN 14863726L30DD6R7O7H-Dibenzo(de,g)quinolin-7-one, 1,2-dimethoxy-NSC-628003

Minimized Energy

2.55

Molecular Weight

291.090

Molecular Volume

222.6

Molecular Weight

291.301

Num Macro Chains

Molecular Formula

C18H13NO3

Molecular Formula

C18H13NO3

Molecular Formula

C18H13NO3

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

7024.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

69.7776

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.721

Admet Ext Hepatotoxic

0.844049

Admet Unknown Alog P98

Molecular Surface Area

284.88

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

48.42

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.148

Admet Ext Ppb Applicability#Md

12.268

Fda Maximum Daily Dose (Fdamdd)

0.707

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.8762

Admet Ext Ppb Applicability#Mdpvalue

0.049923

Molecular Fractional Polar Surface Area

0.169

Admet Ext Hepatotoxic Applicability#Md

11.6268

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000701

Quantitative Estimate Of Drug Likeness（Qed）

0.567