IngredientID 7388

Vicenin

C26H28O14

Relationship Network

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Herb: 10Ingredient: 1Target: 9Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7388
Core Entity Id: 11394
Source Entity Count: 1
Preferred Name: Vicenin
Name En
Pubchem Id: 129320472
Smiles Canonical: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O
Molecular Formula: C26H28O14
Molecular Weight: 564.4960
Inchikey: FIAAVMJLAGNUKW-VQVVXJKKSA-N
Inchi: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Cas Id
Ob Score: 15.4600
Mol Logp: -1.7543
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 4
Drug Likeness: 0.1470
Polar Surface Area: 267.0000
Molecular Volume: 354.0000
Alogp: -2.0000

Names

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

Name

6,8-Di-C-Glucosylapigenin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Vicenin Ⅱ

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Vicenin-2

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

6,8-Di-C-Glucosylapigenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6,8-di-c-glucosylapigenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6,8-di-c-glucosylapigenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6,8-di-c-glucosylapigenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6,8-di-c-glucosylapigenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vicenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vicenin Ⅱ

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vicenin ⅱ

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Vicenin-2

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vicenin-2

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vicenin-2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Vicenin-2

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vicenin-2

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

vicenin Ⅱ

Role

preferred

Source

TCMBank

Preferred

Yes

Name

小麦;紫苏叶;黄甘草;甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

Bupleurum chinense

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIAO MAI;Sphora sp;JIAN ZI SU YE;XINXI LAN MU JING;HUANG GAN CAO;Tragopogon sp;GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radix Bupleuri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Wheat ;Acute Common PeriIIa Leaf;Yel low Licorice;Ural Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1ST167681

Role

alias

Source

HERB_v2

Preferred

Name

1ST167681

Role

alias

Source

itcmdb_public

Preferred

Name

23666-13-9

Role

alias

Source

itcmdb_public

Preferred

Name

23666-13-9

Role

alias

Source

HERB_v2

Preferred

Name

23666-13-9

Role

alias

Source

TCMBank

Preferred

Name

35927-38-9

Role

alias

Source

itcmdb_public

Preferred

Name

35927-38-9

Role

alias

Source

HERB_v2

Preferred

Name

5,7,4'-Trihydroxyflavone-6,8-di-C-glucoside

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

6,8-di-c-glucosylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

6,8-di-c-glucosylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760745

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760745

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin-6,8-di-C-glycoside

Role

alias

Source

TCMBank

Preferred

Name

C10195

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:69814

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69814

Role

alias

Source

HERB_v2

Preferred

Name

DA-78879

Role

alias

Source

itcmdb_public

Preferred

Name

DA-78879

Role

alias

Source

HERB_v2

Preferred

Name

HY-125112

Role

alias

Source

HERB_v2

Preferred

Name

HY-125112

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000575019

Role

alias

Source

TCMBank

Preferred

Name

MLS000575019

Role

alias

Source

HERB_v2

Preferred

Name

MLS000575019

Role

alias

Source

itcmdb_public

Preferred

Name

MS-30226

Role

alias

Source

itcmdb_public

Preferred

Name

MS-30226

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL13641169

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL13641169

Role

alias

Source

HERB_v2

Preferred

Name

SMR000232371

Role

alias

Source

TCMBank

Preferred

Name

Vicenin

Role

alias

Source

HERB_v2

Preferred

Name

Vicenin

Role

alias

Source

itcmdb_public

Preferred

Name

Vicenin -1

Role

alias

Source

itcmdb_public

Preferred

Name

Vicenin -2

Role

alias

Source

itcmdb_public

Preferred

Name

Vicenin 2

Role

alias

Source

HERB_v2

Preferred

Name

Vicenin II

Role

alias

Source

itcmdb_public

Preferred

Name

Vicenin II

Role

alias

Source

HERB_v2

Preferred

Name

Vicenin-1

Role

alias

Source

HERB_v2

Preferred

Name

vicenin

Role

alias

Source

TCMBank

Preferred

Name

vicenin- 2

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

6,8-Di-C-GlucosylapigeninVicenin ⅡVicenin-2小麦;紫苏叶;黄甘草;甘草柴胡Bupleurum chinenseXIAO MAI;Sphora sp;JIAN ZI SU YE;XINXI LAN MU JING;HUANG GAN CAO;Tragopogon sp;GAN CAORadix BupleuriWheat ;Acute Common PeriIIa Leaf;Yel low Licorice;Ural Licorice1ST16768123666-13-935927-38-95,7,4'-Trihydroxyflavone-6,8-di-C-glucoside5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-oneAKOS040760745Apigenin-6,8-di-C-glycosideC10195CHEBI:69814DA-78879HY-125112MLS000575019MS-30226SCHEMBL13641169SMR000232371Vicenin -1Vicenin -2Vicenin 2Vicenin IIVicenin-1vicenin- 21.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

23666-13-9

Herb

HBIN012110HBIN047902HBIN047903HBIN047905

Npass

NPC112701

Tcmid

300323304636356

Tcmsp

MOL001543MOL007422

Sym Map

SMIT03942SMIT08861SMIT27403

Tcm Id

19620850208512420824209

Pub Chem

12932047213338924134729580136446633084407442664

Tcmbank

TCMBANKIN003826TCMBANKIN023298TCMBANKIN041340TCMBANKIN045476TCMBANKIN057542

Etcm Ingredient

6,8-di-c-glucosylapigeninVicenin-2

Itcmdb Generated

ITX-INGREDIENT-1B125309A0A4ITX-INGREDIENT-2BD7EA39150DITX-INGREDIENT-523E25E454E2ITX-INGREDIENT-C387A2CABB24

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1

Mol Wt

564.4960000000003594.5220000000004

Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)OC1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)[O-])C5C(C(C(C(O5)CO)O)O)O)O)OC1C(C(C(C(O1)C2=C(C3=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)OC(=CC3=O)C5=CC=C(C=C5)O)O)O)O)O[C@@]1([H])(C([H])([H])O[H])O[C@]([H])(Oc2c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C4=O)c4c(O[H])c(O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)c2O[H])[C@ ]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]c1([C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c(O[H])c(C(=O)C([H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c([C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[ H])[C@]([H])(O[H])[C@@]5([H])O[H])c1O[H]

37 Flag

C Count

Mol Log P

-1.754300000000001-2.393399999999999

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

FIAAVMJLAGNUKW-VQVVXJKKSA-NOVMFOVNOXASTPA-MCIQUCDDSA-N

Ob Score

15.4615.46001815.460018173.4155373.4155370443.416

Suppress

Tcm Name

小麦;紫苏叶;黄甘草;甘草柴胡

Tcm Name2

Bupleurum chinenseXIAO MAI;Sphora sp;JIAN ZI SU YE;XINXI LAN MU JING;HUANG GAN CAO;Tragopogon sp;GAN CAO

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/vicenin-2.mol2/TCM_database/2003_3d_all/8858.mol2/TCM_database/5.理气药(22-22)/陈皮/structure/6,8-di-C-glucosylapigenin.mol2

Reference

2, 658, 660

Num Hdonors

1011

Tcm Name En

Radix BupleuriWheat ;Acute Common PeriIIa Leaf;Yel low Licorice;Ural Licorice

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.1470.169

Num Hacceptors

1415

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O

Molecule Weight

594.57

Num H Acceptors

Canonical Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)OC1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

Herb Alias Names

23666-13-9Vicenin 2Vicenin IIVicenin-2ViceninVicenin -2CHEBI:69814MLS0005750195,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Molecular Weight

594.160626.150

Molecular Volume

354357

Molecular Weight

593.5 g/mol594.5 g/mol595

Molecular Formula

C27H30O15C27H30O17

Molecular Formula

C26H28O14C27H29O15-C27H30O15C27H30O17

Molecular Formula

C26H28O14C27H30O15

Num Rotatable Bonds

Molecular Polar Surface Area

267

Fda Maximum Daily Dose (Fdamdd)

0.0010.007

Quantitative Estimate Of Drug Likeness（Qed）

0.1240.147