IngredientID 28527

O-methyl thalicberine

C38H42N2O6

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28527
Core Entity Id: 34894
Source Entity Count: 1
Preferred Name: O-methyl thalicberine
Name En
Pubchem Id: 320712
Smiles Canonical: CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Molecular Formula: C38H42N2O6
Molecular Weight: 622.7620
Inchikey: UUURWWVPMHAACP-UHFFFAOYSA-N
Inchi: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3
Isomeric Smiles: CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Cas Id
Ob Score: 35.9096
Mol Logp: 7.1624
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-O-Methylthalicberine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(+)-O-Methylthalicberine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

O-Methyl thalicberine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

O-methyl thalicberine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

O-methyl thalicberine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Thalmidine;(+)-o-methylthalicberine;o-methyl thalicberine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

小唐松草;烟锅草;月桂小檗

Role

TCM_name

Source

TCMBank

Preferred

Name

烟锅草

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAO TANG SONG CAO;YAN GUO CAO;YUE GUI XIAO BO

Role

TCM_name2

Source

TCMBank

Preferred

Name

YAN GUO CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

East-Asia Low Meadowrue

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Low Meadowrue;East-Asia Low Meadowrue;Laurel-like Barberry

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-O-Methylisothalicberine

Role

alias

Source

HERB_v2

Preferred

Name

(-)-O-Methylisothalicberine

Role

alias

Source

itcmdb_public

Preferred

Name

10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaene

Role

alias

Source

itcmdb_public

Preferred

Name

10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaene

Role

alias

Source

HERB_v2

Preferred

Name

1361-58-6

Role

alias

Source

TCMBank

Preferred

Name

19879-44-8

Role

alias

Source

itcmdb_public

Preferred

Name

19879-44-8

Role

alias

Source

HERB_v2

Preferred

Name

25161-55-1

Role

alias

Source

TCMBank

Preferred

Name

5096-71-9

Role

alias

Source

TCMBank

Preferred

Name

6,7,7',12-Tetramethoxy-2,2'-dimethylthalicberan

Role

alias

Source

TCMBank

Preferred

Name

AKOS037623529

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037623529

Role

alias

Source

itcmdb_public

Preferred

Name

C09590

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL2005418

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL2005418

Role

alias

Source

HERB_v2

Preferred

Name

NSC 269189

Role

alias

Source

TCMBank

Preferred

Name

NSC269189

Role

alias

Source

itcmdb_public

Preferred

Name

NSC269189

Role

alias

Source

HERB_v2

Preferred

Name

NSC374609

Role

alias

Source

itcmdb_public

Preferred

Name

NSC374609

Role

alias

Source

HERB_v2

Preferred

Name

O-Methylthalicberine

Role

alias

Source

TCMBank

Preferred

Name

STL565438

Role

alias

Source

itcmdb_public

Preferred

Name

STL565438

Role

alias

Source

HERB_v2

Preferred

Name

THALICBERINE, O-METHYL

Role

alias

Source

itcmdb_public

Preferred

Name

THALICBERINE, O-METHYL

Role

alias

Source

HERB_v2

Preferred

Name

THALICBERINE,(-)-O-METHYLISO

Role

alias

Source

itcmdb_public

Preferred

Name

THALICBERINE,(-)-O-METHYLISO

Role

alias

Source

HERB_v2

Preferred

Name

Thalicberan, 6,7,7',12-tetramethoxy-2,2'-dimethyl- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Thalicberine, O-methyl-

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-O-MethylthalicberineThalmidine;(+)-o-methylthalicberine;o-methyl thalicberine小唐松草;烟锅草;月桂小檗烟锅草XIAO TANG SONG CAO;YAN GUO CAO;YUE GUI XIAO BOYAN GUO CAOEast-Asia Low MeadowrueLow Meadowrue;East-Asia Low Meadowrue;Laurel-like Barberry(-)-O-Methylisothalicberine10,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaene1361-58-619879-44-825161-55-15096-71-96,7,7',12-Tetramethoxy-2,2'-dimethylthalicberanAKOS037623529C09590CHEMBL2005418NSC 269189NSC269189NSC374609O-MethylthalicberineSTL565438THALICBERINE, O-METHYLTHALICBERINE,(-)-O-METHYLISOThalicberan, 6,7,7',12-tetramethoxy-2,2'-dimethyl- (9CI)Thalicberine, O-methyl-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038127HBIN038128

Npass

NPC276890

Tcmid

31682

Tcm Id

20492

Pub Chem

320712

Tcmbank

TCMBANKIN033978TCMBANKIN054697TCMBANKIN061357

Etcm Ingredient

(+)-O-MethylthalicberineO-Methyl thalicberine

Itcmdb Generated

ITX-INGREDIENT-54378C192F3FITX-INGREDIENT-9DFDA943C000ITX-INGREDIENT-D5F734340A35ITX-INGREDIENT-E7E41D73DA36

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3

Mol Wt

622.7620000000003

Smiles

CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OCc1(OC([H])([H])[H])c(OC([H])([H])[H])c2c([C@@]([H])(C([H])([H])c(c([H])c([H])c3OC([H])([H])[H])c([H])c3Oc(c([H])c4[H])c([H])c([H])c4C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])c(c5c([H ])c6O2)c([H])c6OC([H])([H])[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c1[H]c1(OC([H])([H])[H])c(OC([H])([H])[H])c2c([C@@](c(c([H])c([H])c3OC([H])([H])[H])c([H])c3Oc(c([H])c4[H])c([H])c([H])c4C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])c(c5c([H])c6O2)c([H])c6O C([H])([H])[H])([H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c1[H]

Mol Log P

7.162400000000011

Version

v1,v2

In Ch Ikey

UUURWWVPMHAACP-UHFFFAOYSA-N

Ob Score

35.909553

Suppress

Tcm Name

小唐松草;烟锅草;月桂小檗烟锅草

Tcm Name2

XIAO TANG SONG CAO;YAN GUO CAO;YUE GUI XIAO BOYAN GUO CAO

Mol2 Path

/TCM_database/2003_3d_all/5866.mol2/TCM_database/2003_3d_all/5867.mol2

Reference

66, 658, 1521, 1648

Num Hdonors

Tcm Name En

East-Asia Low MeadowrueLow Meadowrue;East-Asia Low Meadowrue;Laurel-like Barberry

Drug Likeness

0.238

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC

Canonical Smiles

CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC

Herb Alias Names

THALICBERINE, O-METHYL19879-44-810,14,15,26-tetramethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaene(-)-O-MethylisothalicberineCHEMBL2005418NSC269189NSC374609STL565438THALICBERINE,(-)-O-METHYLISOAKOS037623529

Molecular Weight

622.300

Molecular Weight

622.75

Molecular Formula

C38H42N2O6

Molecular Formula

C37H40N2O6C38H42N2O6

Molecular Formula

C38H42N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.961

Quantitative Estimate Of Drug Likeness（Qed）

0.238