IngredientID 27295

Neoarctin b

C42H46O12

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Herb: 5Ingredient: 1Target: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27295
Core Entity Id: 33523
Source Entity Count: 1
Preferred Name: Neoarctin b
Name En
Pubchem Id: 3083466
Smiles Canonical: COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)CC5COC(=O)C5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC
Molecular Formula: C42H46O12
Molecular Weight: 742.8180
Inchikey: TYEFCPJCPSRVMT-DSOCELCXSA-N
Inchi: InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)C[C@H]5COC(=O)[C@@H]5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC
Cas Id: 155969-67-8
Ob Score: 9.7270
Mol Logp: 5.9652
Num H Donors: 2
Num H Acceptors: 12
Num Rotatable Bonds: 15
Drug Likeness: 0.1380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(-)-Neoarctin B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-Neoarctin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-Neoarctin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-neoarctin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neoarctin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Neoarctin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

牛蒡子

Role

TCM_name

Source

TCMBank

Preferred

Name

NIU BANG ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Great Burdock Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Neoarctin B

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4R)-3-(4-hydroxy-3,5-dimethoxy-benzyl)-4-[4-[4-[[(3R,4R)-4-(4-hydroxy-3,5-dimethoxy-benzyl)-5-keto-tetrahydrofuran-3-yl]methyl]-2-methoxy-phenyl]-3-methoxy-benzyl]tetrahydrofuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-3-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-5-oxo-oxolan-3-yl]methyl]-2-methoxy-phenyl]-3-methoxy-phenyl]methyl]oxolan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-3-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-5-oxo-tetrahydrofuran-3-yl]methyl]-2-methoxy-phenyl]-3-methoxy-phenyl]methyl]tetrahydrofuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxo-3-tetrahydrofuranyl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]-2-tetrahydrofuranone

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

155969-67-8

Role

alias

Source

itcmdb_public

Preferred

Name

155969-67-8

Role

alias

Source

HERB_v2

Preferred

Name

155969-67-8

Role

alias

Source

TCMBank

Preferred

Name

2(3H)-FURANONE, 4,4'-((2,2'-DIMETHOXY(1,1'-BIPHENYL)-4,4'-DIYL)BIS(METHYLENE))BIS(DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-, (3.ALPHA.,4.BETA.(3'R*,4'R*))-(-)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3R,3'R,4R,4'R)-rel-(-)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3R,3'R,4R,4'R)-rel-(-)-

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3R,3'R,4R,4'R)-rel-(-)-

Role

alias

Source

TCMBank

Preferred

Name

2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3alpha,4beta(3'R*,4'R*))-(-)-

Role

alias

Source

HERB_v2

Preferred

Name

2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3alpha,4beta(3'R*,4'R*))-(-)-

Role

alias

Source

TCMBank

Preferred

Name

224E4X4191

Role

alias

Source

itcmdb_public

Preferred

Name

224E4X4191

Role

alias

Source

HERB_v2

Preferred

Name

C17683

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:81272

Role

alias

Source

TCMBank

Preferred

Name

DTXSID30166002

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30166002

Role

alias

Source

itcmdb_public

Preferred

Name

Neoarctin B

Role

alias

Source

HERB_v2

Preferred

Name

UNII-224E4X4191

Role

alias

Source

HERB_v2

Preferred

Name

UNII-224E4X4191

Role

alias

Source

itcmdb_public

Preferred

Name

neoarctin B

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(-)-Neoarctin B牛蒡子NIU BANG ZIGreat Burdock Fruit(3R,4R)-3-(4-hydroxy-3,5-dimethoxy-benzyl)-4-[4-[4-[[(3R,4R)-4-(4-hydroxy-3,5-dimethoxy-benzyl)-5-keto-tetrahydrofuran-3-yl]methyl]-2-methoxy-phenyl]-3-methoxy-benzyl]tetrahydrofuran-2-one(3R,4R)-3-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-5-oxo-oxolan-3-yl]methyl]-2-methoxy-phenyl]-3-methoxy-phenyl]methyl]oxolan-2-one(3R,4R)-3-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methyl]-5-oxo-tetrahydrofuran-3-yl]methyl]-2-methoxy-phenyl]-3-methoxy-phenyl]methyl]tetrahydrofuran-2-one(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxo-3-tetrahydrofuranyl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]-2-tetrahydrofuranone(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one155969-67-82(3H)-FURANONE, 4,4'-((2,2'-DIMETHOXY(1,1'-BIPHENYL)-4,4'-DIYL)BIS(METHYLENE))BIS(DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-, (3.ALPHA.,4.BETA.(3'R*,4'R*))-(-)-2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3R,3'R,4R,4'R)-rel-(-)-2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3alpha,4beta(3'R*,4'R*))-(-)-224E4X4191C17683CHEBI:81272DTXSID30166002UNII-224E4X4191

Cross References

Trusted external identifiers retained for this final record.

Cas

155969-67-8

Herb

HBIN036551HBIN036552

Npass

NPC197980

Tcmid

15332

Tcmsp

MOL008212MOL010869

Sym Map

SMIT01526SMIT09529SMIT11843

Tcm Id

2391

Pub Chem

308346646173975

Tcmbank

TCMBANKIN010108TCMBANKIN023472TCMBANKIN050692

Etcm Ingredient

(-)-Neoarctin Bneoarctin B

Itcmdb Generated

ITX-INGREDIENT-17AC32745E59ITX-INGREDIENT-2928CC18802BITX-INGREDIENT-F9612F8E9C1E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1

Mol Wt

742.8180000000002

Smiles

COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)CC5COC(=O)C5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC[C@@]1([H])(C([H])([H])c2c([H])c(OC([H])([H])[H])c(c3c([H])c([H])c(C([H])([H])[C@]4([H])[C@@]([H])(C([H])([H])c5c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c5[H])C(=O)OC4([H])[H])c([H])c3OC([H])( [H])[H])c([H])c2[H])C([H])([H])OC(=O)[C@]1([H])C([H])([H])c6c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c6[H]

Mol Log P

5.965200000000006

Version

v1,v2

In Ch Ikey

TYEFCPJCPSRVMT-DSOCELCXSA-N

Ob Score

9.7279.7272706559.727271

Suppress

Tcm Name

牛蒡子

Tcm Name2

NIU BANG ZI

Mol2 Path

/TCM_database/2003_3d_all/6174.mol2

Reference

288

Num Hdonors

Tcm Name En

Great Burdock Fruit

Drug Likeness

0.138

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)C[C@H]5COC(=O)[C@@H]5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC

Molecule Weight

742.88

Canonical Smiles

COC1=CC(=CC(=C1O)OC)CC2C(COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)CC5COC(=O)C5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC

Herb Alias Names

(-)-Neoarctin B155969-67-8UNII-224E4X4191224E4X4191(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-oneDTXSID301660022(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3R,3'R,4R,4'R)-rel-(-)-2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3alpha,4beta(3'R*,4'R*))-(-)-2(3H)-FURANONE, 4,4'-((2,2'-DIMETHOXY(1,1'-BIPHENYL)-4,4'-DIYL)BIS(METHYLENE))BIS(DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-, (3.ALPHA.,4.BETA.(3'R*,4'R*))-(-)-

Molecular Weight

742.300

Molecular Weight

742.8 g/mol742.81

Molecule Formula

C42H46O12

Molecular Formula

C42H46O12

Molecular Formula

C42H46O12

Molecular Formula

C42H46O12

Num Rotatable Bonds

Link Ingredient Id

1526.0

Fda Maximum Daily Dose (Fdamdd)

0.8440.868

Quantitative Estimate Of Drug Likeness（Qed）

0.138