IngredientID 11246

Arctiin

C27H34O11

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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11246
Core Entity Id: 15666
Source Entity Count: 1
Preferred Name: Arctiin
Name En
Pubchem Id: 100528
Smiles Canonical: c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]2([H])C(=O)OC([H])([H])[C@]2([H])C([H])([H])c3c([H])c(OC([H])([H])[H])c(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]) c([H])c3[H])c([H])c([H])c1OC([H])([H])[H]
Molecular Formula: C27H34O11
Molecular Weight: 534.5580
Inchikey: XOJVHLIYNSOZOO-SWOBOCGESA-N
Inchi: InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
Isomeric Smiles: COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
Cas Id: 20362-31-6
Ob Score: 34.4480
Mol Logp: 0.4655
Num H Donors: 4
Num H Acceptors: 11
Num Rotatable Bonds: 10
Drug Likeness: 0.3150
Polar Surface Area: 153.0000
Molecular Volume: 348.0000
Alogp: 2.0000

Names

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

Name

Arctiin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Arctiin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Arctiin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Arctiin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Arctiin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

荜澄茄

Role

TCM_name

Source

TCMBank

Preferred

Name

Arctium lappa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Arctiin

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Arctiin

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4R)-4-(3,4-dimethoxybenzyl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl]tetrahydrofuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]methyl]oxolan-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one

Role

alias

Source

TCMBank

Preferred

Name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl]-2-tetrahydrofuranone

Role

alias

Source

TCMBank

Preferred

Name

2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-, (3R-trans)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-

Role

alias

Source

TCMBank

Preferred

Name

2-(hydroxymethyl)-6-methyloxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

20362-31-6

Role

alias

Source

HERB_v2

Preferred

Name

20362-31-6

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one

Role

alias

Source

TCMBank

Preferred

Name

4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanone

Role

alias

Source

TCMBank

Preferred

Name

A814488

Role

alias

Source

TCMBank

Preferred

Name

ACon1_001261

Role

alias

Source

TCMBank

Preferred

Name

AIDS-002468

Role

alias

Source

TCMBank

Preferred

Name

Arctigenin-4-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Arctigenin-4-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Arctii

Role

alias

Source

HERB_v2

Preferred

Name

Arctii

Role

alias

Source

itcmdb_public

Preferred

Name

Arctiin (8CI)

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 8412

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 8412

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80793

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80793

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000527

Role

alias

Source

TCMBank

Preferred

Name

NSC 315527

Role

alias

Source

HERB_v2

Preferred

Name

NSC 315527

Role

alias

Source

TCMBank

Preferred

Name

NSC 315527

Role

alias

Source

itcmdb_public

Preferred

Name

TM5RQ949K7

Role

alias

Source

HERB_v2

Preferred

Name

TM5RQ949K7

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-TM5RQ949K7

Role

alias

Source

HERB_v2

Preferred

Name

UNII-TM5RQ949K7

Role

alias

Source

itcmdb_public

Preferred

Name

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

大金牛草;牛蒡子;络石藤;水木雪莲;金钟花

Role

TCM_name

Source

TCMBank

Preferred

Name

DA JIN NIU CAO;NIU BANG ZI;LUO SHI TENG;SHUI MU XUE LIAN;JIN ZHONG HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Milkwort;Great Burdock Fruit;Chinese Star Jasmine;Medusa Saussurea;Greenstem Forsythia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

荜澄茄Arctium lappa(-)-Arctiin(3R,4R)-4-(3,4-dimethoxybenzyl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl]tetrahydrofuran-2-one(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]methyl]oxolan-2-one(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl]-2-tetrahydrofuranone2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-, (3R-trans)- (9CI)2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol20362-31-64-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanoneA814488ACon1_001261AIDS-002468Arctigenin-4-glucosideArctiiArctiin (8CI)CCRIS 8412CHEBI:80793MEGxp0_000527NSC 315527TM5RQ949K7UNII-TM5RQ949K717.温里药(11-13)interior-warming medicinal大金牛草;牛蒡子;络石藤;水木雪莲;金钟花DA JIN NIU CAO;NIU BANG ZI;LUO SHI TENG;SHUI MU XUE LIAN;JIN ZHONG HUAChinese Milkwort;Great Burdock Fruit;Chinese Star Jasmine;Medusa Saussurea;Greenstem Forsythia

Cross References

Trusted external identifiers retained for this final record.

Cas

20362-31-6

Hit

C0633

Herb

HBIN016620

Npass

NPC229882

Tcmid

1623

Tcmsp

MOL000522

Sym Map

SMIT00057

Tcm Id

114591526016338163391768619568195691957019571216516698

Pub Chem

100528

Tcmbank

TCMBANKIN038754TCMBANKIN051012

Etcm Ingredient

Arctiin

Itcmdb Generated

ITX-INGREDIENT-56B0E1B37886ITX-INGREDIENT-8919282FF27E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1

Mol Wt

534.5580000000001

Cas Id

20362-31-6

Smiles

c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]2([H])C(=O)OC([H])([H])[C@]2([H])C([H])([H])c3c([H])c(OC([H])([H])[H])c(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]) c([H])c3[H])c([H])c([H])c1OC([H])([H])[H]

37 Flag

C Count

Mol Log P

0.4654999999999995

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XOJVHLIYNSOZOO-SWOBOCGESA-N

Ob Score

34.44834.4484749334.448475

Suppress

Tcm Name

荜澄茄

Tcm Name2

DA JIN NIU CAO;NIU BANG ZI;LUO SHI TENG;SHUI MU XUE LIAN;JIN ZHONG HUA

Mol2 Path

/TCM_database/17.温里药(11-13)/荜澄茄/structure/3D/Arctiin .mol2

Reference

6, 7, 288, 660, 4530, 5501, 5508

Num Hdonors

Tcm Name En

Arctium lappa

Level1 Name

17.温里药(11-13)

Num H Donors

Drug Likeness

0.315

Num Hacceptors

Level1 Name En

interior-warming medicinal

Isomeric Smiles

COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC

Molecule Weight

534.61

Num H Acceptors

Canonical Smiles

COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

Herb Alias Names

20362-31-6Arctigenin-4-glucoside(-)-ArctiinArctiiNSC 315527UNII-TM5RQ949K7CCRIS 8412TM5RQ949K7CHEBI:80793

Molecular Weight

534.210

Molecular Volume

348

Molecular Weight

535

Molecule Formula

C27H34O11

Molecular Formula

C27H34O11

Molecular Formula

C27H34O11

Molecular Formula

C27H34O11

Num Rotatable Bonds

Molecular Polar Surface Area

153

Fda Maximum Daily Dose (Fdamdd)

0.027

Quantitative Estimate Of Drug Likeness（Qed）

0.315