IngredientID 28132

Obamegine

C36H38N2O6

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Herb: 12Ingredient: 1Target: 3Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28132
Core Entity Id: 34455
Source Entity Count: 1
Preferred Name: Obamegine
Name En
Pubchem Id: 10257912
Smiles Canonical: C1([H])([H])c2c(c(Oc3c([H])c([C@]([H])(C([H])([H])c4c([H])c([H])c(c([H])c4[H])Oc(c([H])c5C6([H])[H])c(O[H])c([H])c5[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H])[H])c(O[H])c(OC([H]) ([H])[H])c2[H])[C@]6([H])N(C([H])([H])[H])C1([H])[H]
Molecular Formula: C36H38N2O6
Molecular Weight: 594.7080
Inchikey: XGEAUXVPBXUBKN-WUFINQPMSA-N
Inchi: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1
Isomeric Smiles: CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC
Cas Id: 479-37-8
Ob Score: 2.5458
Mol Logp: 6.5564
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 2
Drug Likeness: 0.2700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-obamegine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-obamegine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Obamegine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Obamegine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Obamegine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

绉纹唐松草;黄小檗;黄根树;匍匐十大功劳

Role

TCM_name

Source

TCMBank

Preferred

Name

黄根树

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG GEN SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZOU WEN TANG SONG CAO;HUANG XIAO BO;HUANG XIAO BO;PU FU SHI DA GONG LAO;YOU MING TANG SONG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rugose Meadowrue* ;Yel low Barberry;Yellowroot ;Creeping Mahonia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Yellowroot

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Obamegine

Role

alias

Source

itcmdb_public

Preferred

Name

(1'.BETA.)-6,6'-DIMETHOXY-2,2'-DIMETHYLBERBAMAN-7,12-DIOL

Role

alias

Source

TCMBank

Preferred

Name

15,30-Diaza-20,25-dimethoxy-15,30-dimethyl-7,23-dioxaheptacyclo[22.6.2.2.1.1.0.0]hexatriaconta-3(33),4,6(34),8,10,12(35),18(36),19,21,24,26,31-dodecaene-9,21-diol

Role

alias

Source

TCMBank

Preferred

Name

479-37-8

Role

alias

Source

HERB_v2

Preferred

Name

479-37-8

Role

alias

Source

itcmdb_public

Preferred

Name

57377-42-1

Role

alias

Source

TCMBank

Preferred

Name

75K1EI2HDP

Role

alias

Source

itcmdb_public

Preferred

Name

75K1EI2HDP

Role

alias

Source

HERB_v2

Preferred

Name

AIDS-171573

Role

alias

Source

TCMBank

Preferred

Name

Berbaman-7,12-diol, 6,6'-dimethoxy-2,2'-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Berbaman-7,12-diol, 6,6'-dimethoxy-2,2'-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

C06513

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:7714

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7714

Role

alias

Source

HERB_v2

Preferred

Name

Krukovine

Role

alias

Source

TCMBank

Preferred

Name

NSC-251534

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-251534

Role

alias

Source

HERB_v2

Preferred

Name

Obamegin

Role

alias

Source

HERB_v2

Preferred

Name

Obamegin

Role

alias

Source

itcmdb_public

Preferred

Name

Obamegine

Role

alias

Source

HERB_v2

Preferred

Name

Obamogenine

Role

alias

Source

itcmdb_public

Preferred

Name

Obamogenine

Role

alias

Source

HERB_v2

Preferred

Name

Stepholine

Role

alias

Source

itcmdb_public

Preferred

Name

Stepholine

Role

alias

Source

HERB_v2

Preferred

Name

ZINC40163548

Role

alias

Source

TCMBank

Preferred

Name

obamegine

Role

alias

Source

TCMBank

Preferred

Name

stepholine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-obamegine绉纹唐松草;黄小檗;黄根树;匍匐十大功劳黄根树HUANG GEN SHUZOU WEN TANG SONG CAO;HUANG XIAO BO;HUANG XIAO BO;PU FU SHI DA GONG LAO;YOU MING TANG SONG CAORugose Meadowrue* ;Yel low Barberry;Yellowroot ;Creeping MahoniaYellowroot(1'.BETA.)-6,6'-DIMETHOXY-2,2'-DIMETHYLBERBAMAN-7,12-DIOL15,30-Diaza-20,25-dimethoxy-15,30-dimethyl-7,23-dioxaheptacyclo[22.6.2.2.1.1.0.0]hexatriaconta-3(33),4,6(34),8,10,12(35),18(36),19,21,24,26,31-dodecaene-9,21-diol479-37-857377-42-175K1EI2HDPAIDS-171573Berbaman-7,12-diol, 6,6'-dimethoxy-2,2'-dimethyl-C06513CHEBI:7714KrukovineNSC-251534ObameginObamogenineStepholineZINC40163548

Cross References

Trusted external identifiers retained for this final record.

Cas

479-37-8

Herb

HBIN037646HBIN037647HBIN044801

Npass

NPC181796NPC92828

Tcmid

158762525731732

Tcmsp

MOL002639

Sym Map

SMIT04847SMIT19399

Tcm Id

18571204472044820449204502175234569920

Pub Chem

10257912441064

Tcmbank

TCMBANKIN017713TCMBANKIN042243TCMBANKIN056805TCMBANKIN061344

Etcm Ingredient

Obamegine

Itcmdb Generated

ITX-INGREDIENT-5FACAC50AC8EITX-INGREDIENT-6AAB967D227CITX-INGREDIENT-D692CA95F40D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1

Mol Wt

594.7080000000004

Cas Id

479-37-8

Smiles

C1([H])([H])c2c(c(Oc3c([H])c([C@]([H])(C([H])([H])c4c([H])c([H])c(c([H])c4[H])Oc(c([H])c5C6([H])[H])c(O[H])c([H])c5[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H])[H])c(O[H])c(OC([H]) ([H])[H])c2[H])[C@]6([H])N(C([H])([H])[H])C1([H])[H]CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC

Mol Log P

6.556400000000011

Version

v1,v2

In Ch Ikey

XGEAUXVPBXUBKN-WUFINQPMSA-N

Ob Score

2.5457748992.5457752.546

Suppress

Tcm Name

绉纹唐松草;黄小檗;黄根树;匍匐十大功劳黄根树

Tcm Name2

HUANG GEN SHUZOU WEN TANG SONG CAO;HUANG XIAO BO;HUANG XIAO BO;PU FU SHI DA GONG LAO;YOU MING TANG SONG CAO

Mol2 Path

/TCM_database/2003_3d_all/6418.mol2/TCM_database/2007_3d_all/15885.mol2

Reference

6, 661, 4954661

Num Hdonors

Tcm Name En

Rugose Meadowrue* ;Yel low Barberry;Yellowroot ;Creeping MahoniaYellowroot

Drug Likeness

0.27

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC

Molecule Weight

594.76

Canonical Smiles

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC

Herb Alias Names

(+)-ObamegineObamegin479-37-8StepholineCHEBI:771475K1EI2HDPNSC-251534Berbaman-7,12-diol, 6,6'-dimethoxy-2,2'-dimethyl-Obamogenine

Molecular Weight

594.270

Molecular Weight

594.7594.7 g/mol

Molecular Formula

C36H38N2O6

Molecular Formula

C36H38N2O6

Molecular Formula

C36H38N2O6

Num Rotatable Bonds

Link Ingredient Id

4847.0

Fda Maximum Daily Dose (Fdamdd)

0.959

Quantitative Estimate Of Drug Likeness（Qed）

0.270