IngredientID 21811

Safflomin-a

C27H32O16

Relationship Network

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Experiment: 1Herb: 8Ingredient: 1Reference: 3Target: 5Links: 17

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21811
Core Entity Id: 27429
Source Entity Count: 1
Preferred Name: Safflomin-a
Name En
Pubchem Id: 117825877
Smiles Canonical: C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula: C27H32O16
Molecular Weight: 612.5370
Inchikey: IAVUBSCVWHLRGE-UXEKTNMQSA-N
Inchi: InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1
Isomeric Smiles: C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O
Cas Id
Ob Score: 3.5317
Mol Logp: -4.4027
Num H Donors: 12
Num H Acceptors: 16
Num Rotatable Bonds: 6
Drug Likeness: 0.0820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hydroxysafflor Yellow A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Safflomin A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Hydroxysafflor yellow A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hydroxysafflor yellow A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hydroxysafflor yellow a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hydroxysafflor yellow a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hydroxysafflor-Yellow-A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Safflomin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Safflomin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Safflomin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Safflomin-a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

safflomin-A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

红花

Role

TCM_name

Source

TCMBank

Preferred

Name

HONG HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Safflower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

Role

alias

Source

TCMBank

Preferred

Name

(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

Role

alias

Source

HERB_v2

Preferred

Name

(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

Role

alias

Source

SymMap_v2

Preferred

Name

(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione

Role

alias

Source

SymMap_v2

Preferred

Name

(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione

Role

alias

Source

TCMBank

Preferred

Name

146087-19-6

Role

alias

Source

SymMap_v2

Preferred

Name

146087-19-6

Role

alias

Source

HERB_v2

Preferred

Name

146087-19-6

Role

alias

Source

TCMBank

Preferred

Name

146087-19-6

Role

alias

Source

itcmdb_public

Preferred

Name

2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)]-2,5-cyclohexadien-1-one

Role

alias

Source

SymMap_v2

Preferred

Name

2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)]-2,5-cyclohexadien-1-one

Role

alias

Source

TCMBank

Preferred

Name

2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-prop-2-en-1-yl)]cyclohexa-2,5-dien-1-one

Role

alias

Source

TCMBank

Preferred

Name

2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-prop-2-en-1-yl)]cyclohexa-2,5-dien-1-one

Role

alias

Source

SymMap_v2

Preferred

Name

2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-

Role

alias

Source

SymMap_v2

Preferred

Name

2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-

Role

alias

Source

TCMBank

Preferred

Name

2-Hydroxy-4-(€-3-(4-hydroxyphenyl)acryloyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy, AldrichCPR

Role

alias

Source

SymMap_v2

Preferred

Name

2-Hydroxy-4-(€-3-(4-hydroxyphenyl)acryloyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy, AldrichCPR

Role

alias

Source

TCMBank

Preferred

Name

281H024

Role

alias

Source

TCMBank

Preferred

Name

281H024

Role

alias

Source

SymMap_v2

Preferred

Name

78281-02-4

Role

alias

Source

itcmdb_public

Preferred

Name

78281-02-4

Role

alias

Source

SymMap_v2

Preferred

Name

78281-02-4

Role

alias

Source

TCMBank

Preferred

Name

78281-02-4

Role

alias

Source

HERB_v2

Preferred

Name

AC1O5ZFL

Role

alias

Source

TCMBank

Preferred

Name

AC1O5ZFL

Role

alias

Source

SymMap_v2

Preferred

Name

AK109371

Role

alias

Source

SymMap_v2

Preferred

Name

AK109371

Role

alias

Source

TCMBank

Preferred

Name

AKOS016009009

Role

alias

Source

TCMBank

Preferred

Name

AKOS016009009

Role

alias

Source

SymMap_v2

Preferred

Name

AN-36701

Role

alias

Source

SymMap_v2

Preferred

Name

AN-36701

Role

alias

Source

TCMBank

Preferred

Name

C27H32O16

Role

alias

Source

TCMBank

Preferred

Name

C27H32O16

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:139030

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:139030

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1172243

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL1172243

Role

alias

Source

TCMBank

Preferred

Name

CS-4544

Role

alias

Source

TCMBank

Preferred

Name

CS-4544

Role

alias

Source

SymMap_v2

Preferred

Name

HI7O919OYZ

Role

alias

Source

HERB_v2

Preferred

Name

HI7O919OYZ

Role

alias

Source

itcmdb_public

Preferred

Name

HSYA

Role

alias

Source

itcmdb_public

Preferred

Name

HSYA

Role

alias

Source

HERB_v2

Preferred

Name

HSYA

Role

alias

Source

SymMap_v2

Preferred

Name

HSYA

Role

alias

Source

TCMBank

Preferred

Name

HY-N0567

Role

alias

Source

TCMBank

Preferred

Name

HY-N0567

Role

alias

Source

SymMap_v2

Preferred

Name

Hydroxy safflor yellow A

Role

alias

Source

HERB_v2

Preferred

Name

Hydroxy safflor yellow A

Role

alias

Source

itcmdb_public

Preferred

Name

Hydroxysafflor Yellow A

Role

alias

Source

SymMap_v2

Preferred

Name

LS-185836

Role

alias

Source

TCMBank

Preferred

Name

LS-185836

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-023-220-746

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-023-220-746

Role

alias

Source

TCMBank

Preferred

Name

MolPort-039-052-304

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-039-052-304

Role

alias

Source

TCMBank

Preferred

Name

MolPort-044-724-589

Role

alias

Source

TCMBank

Preferred

Name

MolPort-044-724-589

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL21315816

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL21315816

Role

alias

Source

HERB_v2

Preferred

Name

Safflomin A

Role

alias

Source

TCMBank

Preferred

Name

Safflomin A

Role

alias

Source

HERB_v2

Preferred

Name

Safflomin A

Role

alias

Source

SymMap_v2

Preferred

Name

Safflomin A

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-HI7O919OYZ

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-HI7O919OYZ

Role

alias

Source

HERB_v2

Preferred

Name

W-201291

Role

alias

Source

TCMBank

Preferred

Name

W-201291

Role

alias

Source

SymMap_v2

Preferred

Name

X1163

Role

alias

Source

TCMBank

Preferred

Name

X1163

Role

alias

Source

SymMap_v2

Preferred

Name

hydroxysafflor-yellow-A

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Hydroxysafflor Yellow ASafflomin AHydroxysafflor-Yellow-A红花HONG HUASafflower(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione146087-19-62,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)]-2,5-cyclohexadien-1-one2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-prop-2-en-1-yl)]cyclohexa-2,5-dien-1-one2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-2-Hydroxy-4-(€-3-(4-hydroxyphenyl)acryloyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethy, AldrichCPR281H02478281-02-4AC1O5ZFLAK109371AKOS016009009AN-36701C27H32O16CHEBI:139030CHEMBL1172243CS-4544HI7O919OYZHSYAHY-N0567Hydroxy safflor yellow ALS-185836MolPort-023-220-746MolPort-039-052-304MolPort-044-724-589SCHEMBL21315816UNII-HI7O919OYZW-201291X1163

Cross References

Trusted external identifiers retained for this final record.

Cas

146087-19-678281-02-4

Herb

HBIN029756HBIN029757HBIN042741HBIN042742

Npass

NPC67463

Tcmid

1068319095

Tcmsp

MOL002690MOL002733

Sym Map

SMIT04886SMIT04923SMIT15912SMIT17524

Tcm Id

13223636

Pub Chem

117825877122173154131698234131752902138113509497981036443665752968429179860991884958

Tcmbank

TCMBANKIN026485TCMBANKIN026513TCMBANKIN036178TCMBANKIN049963TCMBANKIN052267

Etcm Ingredient

Hydroxysafflor yellow ASafflomin Ahydroxysafflor-yellow-Asafflomin-A

Itcmdb Generated

ITX-INGREDIENT-0863479B9FC5ITX-INGREDIENT-7D75A7E14ADBITX-INGREDIENT-83F454A2ED1AITX-INGREDIENT-A403083D1250ITX-INGREDIENT-CA77FDED1FD0

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

In Ch I

InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3-,14-11-

Mol Wt

612.5370000000005

Smiles

C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)Oc1([H])c([H])c(O[H])c([H])c([H])c1\C([H])=C([H])/C(=O)C2=C(O[H])[C@@](O[H])([C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[H])=C([C@@]([H])([C@@]4([H])OC([H])( [H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[H])C2=O

Mol Log P

-4.402699999999994

Version

v1,v2

In Ch Ikey

IAVUBSCVWHLRGE-UXEKTNMQSA-NIAVUBSCVWHLRGE-VLSWJWCHSA-N

Ob Score

3.5317178473.5317183.5324.7717644.7717644794.772

Suppress

Tcm Name

红花

Tcm Name2

HONG HUA

Mol2 Path

/TCM_database/2003_3d_all/7437.mol2/TCM_database/2007_3d_all/10684.mol2

Reference

5395660, 1545, 5526

Num Hdonors

Tcm Name En

Safflower

Drug Likeness

0.082

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)OC1=CC(=CC=C1/C=C\C(=C\2/C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)\O)O

Molecule Weight

612.59

Canonical Smiles

C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

Herb Alias Names

Safflomin A78281-02-4HSYAHI7O919OYZ146087-19-6(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dioneHydroxy safflor yellow AUNII-HI7O919OYZSCHEMBL21315816

Molecular Weight

612.170

Molecular Weight

612.5 g/mol612.53

Molecule Formula

C27H32O16|C28H34O15

Molecular Formula

C27H32O16

Molecular Formula

C27H32O16

Molecular Formula

C27H32O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0010.002

Quantitative Estimate Of Drug Likeness（Qed）

0.101