IngredientID 9141

9-demethylhomolycorine

C17H19NO4

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9141
Core Entity Id: 13326
Source Entity Count: 1
Preferred Name: 9-demethylhomolycorine
Name En
Pubchem Id: 388787
Smiles Canonical: CN1CCC2=CCC3C(C21)C4=CC(=C(C=C4C(=O)O3)O)OC
Molecular Formula: C17H19NO4
Molecular Weight: 301.3420
Inchikey: VLDOBKJPRUQEEC-FVQBIDKESA-N
Inchi: InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1
Isomeric Smiles: CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC
Cas Id
Ob Score
Mol Logp: 2.0576
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.6350
Polar Surface Area: 59.0000
Molecular Volume: 246.2700
Alogp: 1.9780

Names

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

Name

9-Demethylhomolycorine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

9-Demethylhomolycorine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

9-demethylhomolycorine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

9-demethylhomolycorine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

9-demethylhomolycorine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(5aR,11bS,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one

Role

alias

Source

HERB_v2

Preferred

Name

(5aR,11bS,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

6879-81-8

Role

alias

Source

HERB_v2

Preferred

Name

6879-81-8

Role

alias

Source

itcmdb_public

Preferred

Name

9-O-Demethylhomolycorine

Role

alias

Source

itcmdb_public

Preferred

Name

9-O-Demethylhomolycorine

Role

alias

Source

HERB_v2

Preferred

Name

9-hydroxy-10-methoxy-1-methyllycorenan-7-one

Role

alias

Source

HERB_v2

Preferred

Name

9-hydroxy-10-methoxy-1-methyllycorenan-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

C12190

Role

alias

Source

HERB_v2

Preferred

Name

C12190

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:31154

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:31154

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1979251

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1979251

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90988500

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90988500

Role

alias

Source

itcmdb_public

Preferred

Name

Lycorenan-7-one, 9-hydroxy-10-methoxy-1-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

Lycorenan-7-one, 9-hydroxy-10-methoxy-1-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

NSC683872

Role

alias

Source

HERB_v2

Preferred

Name

NSC683872

Role

alias

Source

itcmdb_public

Preferred

Name

石蒜

Role

TCM_name

Source

TCMBank

Preferred

Name

SHI SUAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Shorttube Lycoris

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(5aR,11bS,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one6879-81-89-O-Demethylhomolycorine9-hydroxy-10-methoxy-1-methyllycorenan-7-oneC12190CHEBI:31154CHEMBL1979251DTXSID90988500Lycorenan-7-one, 9-hydroxy-10-methoxy-1-methyl-NSC683872石蒜SHI SUANShorttube Lycoris

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014082

Npass

NPC162694

Tcmid

5080

Sym Map

SMIT14982

Pub Chem

388787

Tcmbank

TCMBANKIN034885TCMBANKIN053456

Etcm Ingredient

9-Demethylhomolycorine

Itcmdb Generated

ITX-INGREDIENT-F4E69BFE192FITX-INGREDIENT-37E0686CC34E

Attributes

Merged source attributes and domain-specific metadata.

4.27761

1.81987

1.90289

Bic

0.87175

Cic

0.18181

Phi

3.19763

Sic

0.95922

Log D

1.596

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.978

Chi 0

15.4304

Chi 1

10.5966

Chi 2

9.96455

In Ch I

InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1

Mol Wt

301.342

Pmi X

196.514

Energy

61.88

Sc 3 C

Sc 3 P

Smiles

CN1CCC2=CCC3C(C21)C4=CC(=C(C=C4C(=O)O3)O)OC

Zagreb

126

Chi 3 C

1.70149

Chi 3 P

9.08896

Chi V 0

12.7046

Chi V 1

7.60901

Chi V 2

6.27103

Kappa 1

15.5232

Kappa 2

5.81717

Kappa 3

2.42346

Mol Log P

2.0576

Sc 3 Ch

Version

v1,v2

Alog P Mr

82.075

Chi 3 Ch

Dipole X

-1.76914

Dipole Y

3.2963

Dipole Z

-0.34741

Iac Mean

1.49907

In Ch Ikey

VLDOBKJPRUQEEC-FVQBIDKESA-N

Is Chiral

Suppress

Tcm Name

石蒜

Admet Bbb

-0.481

Chi V 3 C

0.88805

Chi V 3 P

5.14946

Es Sum D O

12.257

Es Sum T N

E Adj Equ

333.714

E Adj Mag

474.842

Hba Count

Hbd Count

Iac Total

61.4621

Jurs Rasa

0.68279

Jurs Rncg

0.19793

Jurs Rncs

9.50097

Jurs Rpcg

0.39135

Jurs Rpcs

2.74112

Jurs Rpsa

0.3172

Jurs Sasa

445.348

Jurs Tasa

304.081

Jurs Tpsa

141.266

Num Atoms

Num Bonds

Num Rings

Shadow Xy

80.1846

Shadow Xz

42.6909

Shadow Yz

37.6327

Shadow Nu

2.31311

Tcm Name2

SHI SUAN

V Adj Equ

232.024

V Adj Mag

282.193

Mol2 Path

/TCM_database/2003_3d_all/2134.mol2

Reference

6, 1847

Chi V 3 Ch

Dipole Mag

3.75714

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.965

Es Sum Ss O

10.873

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.0872

Kappa 2 Am

4.99376

Kappa 3 Am

2.00868

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

3.275

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.771

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.227

Es Sum Dss C

1.075

Es Sum S Ch3

3.634

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.324

Jurs Dpsa 1

-173.872

Jurs Dpsa 3

54.2901

Jurs Fnsa 1

0.6952

Jurs Fnsa 2

-1.25805

Jurs Fnsa 3

-0.10545

Jurs Fpsa 1

0.30479

Jurs Fpsa 2

0.22846

Jurs Fpsa 3

0.01645

Jurs Pnsa 1

309.61

Jurs Pnsa 2

-560.268

Jurs Pnsa 3

-46.9599

Jurs Ppsa 1

135.738

Jurs Ppsa 3

7.33026

Jurs Wnsa 1

137.884

Jurs Wnsa 2

-249.514

Jurs Wnsa 3

-20.9135

Jurs Wpsa 1

60.4505

Jurs Wpsa 3

3.26451

Num Pi Bonds

Tcm Name En

Shorttube Lycoris

Admet Psa 2 D

59.328

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

2.86

Es Sum Ss Nh2

Es Sum Sss Ch

0.234

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.978

Admet Ext Ppb

-2.40387

Drug Likeness

0.635

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

2.83665

Shadow Xyfrac

0.62568

Shadow Xzfrac

0.65352

Shadow Yzfrac

0.67924

Strain Energy

34.37

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

301.131

Molecular Sasa

474.401

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.2924

Shadow Ylength

10.4256

Shadow Zlength

5.3142

Admet Bbb Level

Isomeric Smiles

CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC

Molecular Savol

415.094

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.80249

Admet Solubility

-3.575

Canonical Smiles

CN1CCC2=CCC3C(C21)C4=CC(=C(C=C4C(=O)O3)O)OC

Herb Alias Names

9-O-Demethylhomolycorine6879-81-8CHEBI:31154(5aR,11bS,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-oneLycorenan-7-one, 9-hydroxy-10-methoxy-1-methyl-9-hydroxy-10-methoxy-1-methyllycorenan-7-oneC12190CHEMBL1979251DTXSID90988500NSC683872

Minimized Energy

27.51

Molecular Weight

301.130

Molecular Volume

246.27

Molecular Weight

301.337

Molecule Formula

C17H19NO4

Num Macro Chains

Molecular Formula

C17H19NO4

Molecular Formula

C17H19NO4

Molecular Formula

C17H19NO4

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

86.1786

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.944

Admet Ext Hepatotoxic

-6.05907

Admet Unknown Alog P98

Molecular Surface Area

292.38

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

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.181

Admet Ext Ppb Applicability#Md

14.635

Fda Maximum Daily Dose (Fdamdd)

0.907

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.6185

Admet Ext Ppb Applicability#Mdpvalue

0.000005

Molecular Fractional Polar Surface Area

0.201

Admet Ext Hepatotoxic Applicability#Md

13.9767

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

Quantitative Estimate Of Drug Likeness（Qed）

0.635