IngredientID 24670

Linarin

C28H32O14

Relationship Network

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24670
Core Entity Id: 30614
Source Entity Count: 1
Preferred Name: Linarin
Name En
Pubchem Id: 44257888
Smiles Canonical: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Molecular Formula: C28H32O14
Molecular Weight: 592.5500
Inchikey: YFVGIJBUXMQFOF-OFSFZXSLSA-N
Inchi: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Isomeric Smiles: CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Cas Id
Ob Score: 39.8437
Mol Logp: -0.7953
Num H Donors: 7
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1790
Polar Surface Area: 214.0000
Molecular Volume: 363.0000
Alogp: 0.0000

Names

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

Name

Acacetin- 7- Rutinoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Acacetin-7-O-Rutinoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Acacetin- 7- Rutinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acacetin- 7- rutinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Acacetin-7-O-Rutinoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acacetin-7-rutinoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acacetin-7-rutinoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acaciin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acaciin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Acaciin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acaciin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acaciin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Linarin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Linarin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Linarin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

acacetin-7-O-rutinoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

linarin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

linarin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

半边莲;小蓟

Role

TCM_name

Source

TCMBank

Preferred

Name

大蓟

Role

TCM_name

Source

TCMBank

Preferred

Name

密蒙花;蜘蛛香;刺槐花;菱;野菊花;藿香;北野菊

Role

TCM_name

Source

TCMBank

Preferred

Name

MI MENG HUA;ZHI ZHU XIANG;CI HUAI HUA;LING;YE JU HUA;HUO XIANG;BEI YE JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

DA JI II

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Lobelia chinensis;XIAO JI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pale Butterflybush;Jatamans Valeriana;Black Locust Flower;Singharanut;Indian Wild Chrysanthemum Flower;Wrinkled Gianthyssop;Boreal Wild Chrysanthemum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

480-36-4

Role

alias

Source

itcmdb_public

Preferred

Name

480-36-4

Role

alias

Source

HERB_v2

Preferred

Name

Acacetin 7-O-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

Acacetin 7-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

Acacetin 7-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

Acacetin-7-O-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

Acaciin

Role

alias

Source

HERB_v2

Preferred

Name

Acaciin

Role

alias

Source

itcmdb_public

Preferred

Name

Buddleoside

Role

alias

Source

HERB_v2

Preferred

Name

Buddleoside

Role

alias

Source

itcmdb_public

Preferred

Name

HBH2I685IU

Role

alias

Source

HERB_v2

Preferred

Name

HBH2I685IU

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12110449

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12110449

Role

alias

Source

HERB_v2

Preferred

Name

Linarigenin glycoside

Role

alias

Source

HERB_v2

Preferred

Name

Linarigenin glycoside

Role

alias

Source

itcmdb_public

Preferred

Name

Linarin

Role

alias

Source

HERB_v2

Preferred

Name

Linarin

Role

alias

Source

itcmdb_public

Preferred

Name

Linarine

Role

alias

Source

itcmdb_public

Preferred

Name

Linarine

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL7197679

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL7197679

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-HBH2I685IU

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-HBH2I685IU

Role

alias

Source

HERB_v2

Preferred

Name

2.清热药(64-64);7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal;hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30);1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal;blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Acacetin- 7- RutinosideAcacetin-7-O-RutinosideAcacetin-7-rutinosideAcaciin半边莲;小蓟大蓟密蒙花;蜘蛛香;刺槐花;菱;野菊花;藿香;北野菊MI MENG HUA;ZHI ZHU XIANG;CI HUAI HUA;LING;YE JU HUA;HUO XIANG;BEI YE JUDA JI IILobelia chinensis;XIAO JIPale Butterflybush;Jatamans Valeriana;Black Locust Flower;Singharanut;Indian Wild Chrysanthemum Flower;Wrinkled Gianthyssop;Boreal Wild Chrysanthemum480-36-4Acacetin 7-O-rutinosideAcacetin 7-rutinosideBuddleosideHBH2I685IULMPK12110449Linarigenin glycosideLinarineSCHEMBL7197679UNII-HBH2I685IU2.清热药(64-64);7.止血药(25-26)7.止血药(25-26)heat-clearing medicinal;hemostatic medicinalhemostatic medicinal1.凉血止血药(8-9)3.清热解毒药(30-30);1.凉血止血药(8-9)blood-cooling hemostatic medicinalheat-clearing and detoxicating medicinal;blood-cooling hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

480-36-4

Herb

HBIN014307HBIN014308HBIN014310HBIN014314HBIN033285

Npass

NPC138811NPC310604

Tcmid

25106332433481136103397154026161

Tcmsp

MOL001790MOL010543

Sym Map

SMIT00303SMIT02417SMIT04149SMIT22132SMIT22136

Tcm Id

168262029420295202962029729547250

Pub Chem

442578885317025

Tcmbank

TCMBANKIN008903TCMBANKIN049392TCMBANKIN052170TCMBANKIN054464TCMBANKIN060271

Etcm Ingredient

Acaciinlinarin

Itcmdb Generated

ITX-INGREDIENT-0457C0A8E041ITX-INGREDIENT-6663FF314734ITX-INGREDIENT-6C06A2C7EDF3ITX-INGREDIENT-6FDCC5752260ITX-INGREDIENT-90178FC60906ITX-INGREDIENT-B2BD097B874FITX-INGREDIENT-B4D2BCDD7AFB

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11?,19?,21-,22+,23-,24-,25?,26?,27+,28+/m0/s1

Mol Wt

592.5500000000006

Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O[C@@]1([H])(C([H])([H])[H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(Oc3c([H])c(OC(c4c([H])c([H])c(OC([H])([H])[H])c([H])c4[H])=C([H])C5=O)c5c(O[H])c3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O [H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]c1([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c([H])c1O[C@]([H])(O[C@]4([H])C([H])([H])O[C@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]5([H])O[H])[C@]([H])(O[H])[C@]5([H])O[H] )[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H]c1([H])c(O[H])c(C(=O)C([H])=C(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])O3)c3c([H])c1O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]([H])(O[C@@]([H])(C([H])([H] )[H])[C@]5([H])O[H])[C@]([H])(O[H])[C@]5([H])O[H])O4

37 Flag

C Count

Mol Log P

-0.7953000000000001

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

YFVGIJBUXMQFOF-OFSFZXSLSA-NYFVGIJBUXMQFOF-PJOVQGMDSA-N

Ob Score

39.84373139.8437310639.844

Suppress

Tcm Name

半边莲;小蓟大蓟密蒙花;蜘蛛香;刺槐花;菱;野菊花;藿香;北野菊

Tcm Name2

MI MENG HUA;ZHI ZHU XIANG;CI HUAI HUA;LING;YE JU HUA;HUO XIANG;BEI YE JU

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/半边莲/Structure/linarin.mol2/TCM_database/2003_3d_all/29.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/大蓟/Structure/linarin.mol2

Reference

2, 6, 369, 388, 660, 1286, 1606, 1607, 4214, 5501, 5508

Num Hdonors

Tcm Name En

DA JI IILobelia chinensis;XIAO JIPale Butterflybush;Jatamans Valeriana;Black Locust Flower;Singharanut;Indian Wild Chrysanthemum Flower;Wrinkled Gianthyssop;Boreal Wild Chrysanthemum

Level1 Name

2.清热药(64-64);7.止血药(25-26)7.止血药(25-26)

Level2 Name

1.凉血止血药(8-9)3.清热解毒药(30-30);1.凉血止血药(8-9)

Num H Donors

Drug Likeness

0.179

Num Hacceptors

Level1 Name En

heat-clearing medicinal;hemostatic medicinalhemostatic medicinal

Level2 Name En

blood-cooling hemostatic medicinalheat-clearing and detoxicating medicinal;blood-cooling hemostatic medicinal

Isomeric Smiles

CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

Molecule Weight

592.6

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O

Herb Alias Names

Acacetin 7-rutinosideSCHEMBL7197679LMPK12110449

Molecular Weight

592.180

Molecular Volume

363368

Molecular Weight

592.5 g/mol593

Molecule Formula

C28H32O14C28H34O14

Molecular Formula

C28H32O14

Molecular Formula

C28H32O14

Molecular Formula

C28H32O14

Num Rotatable Bonds

Link Ingredient Id

2417.0

Num Rotatable Bonds

Molecular Polar Surface Area

214

Fda Maximum Daily Dose (Fdamdd)

0.0100.012

Quantitative Estimate Of Drug Likeness（Qed）

0.179