IngredientID 5417

Kaempferitrin

C20H30O3

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Herb: 12Ingredient: 1Target: 9Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5417
Core Entity Id: 9211
Source Entity Count: 1
Preferred Name: Kaempferitrin
Name En
Pubchem Id: 10064490
Smiles Canonical: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Molecular Formula: C20H30O3
Molecular Weight: 318.4570
Inchikey: MBPTXJNHCBXMBP-IGOJNLFMSA-N
Inchi: InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5-/t15-,16+,19-,20+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Cas Id: 482-38-2
Ob Score: 16.3550
Mol Logp: -0.7162
Num H Donors: 0
Num H Acceptors: 14
Num Rotatable Bonds: 2
Drug Likeness: 0.1870
Polar Surface Area: 225.0000
Molecular Volume: 351.0000
Alogp: 0.0000

Names

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

Name

(3Z)-3-[2-[(1R,2S,4As,8As)-5,5,8A-Trimethylspiro[Decalin-2,2'-Oxirane]-1-Yl]Ethylidene]Tetrahydrofuran-2-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kaempfe-Rol-3,7-Dirhamnoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3Z)-3-[2-[(1R,2S,4As,8As)-5,5,8A-Trimethylspiro[Decalin-2,2'-Oxirane]-1-Yl]Ethylidene]Tetrahydrofuran-2-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[decalin-2,2'-oxirane]-1-yl]ethylidene]tetrahydrofuran-2-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3z)-3-[2-[(1r,2s,4as,8as)-5,5,8a-trimethylspiro[decalin-2,2'-oxirane]-1-yl]ethylidene]tetrahydrofuran-2-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3z)-3-[2-[(1r,2s,4as,8as)-5,5,8a-trimethylspiro[decalin-2,2'-oxirane]-1-yl]ethylidene]tetrahydrofuran-2-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempfe-Rol-3,7-Dirhamnoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kaempfe-rol-3,7-dirhamnoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kaempfe-rol-3,7-dirhamnoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempfe-rol-3,7-dirhamnoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferitrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferitrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kaempferitrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferitrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Kaempferol-3,7-alpha-l-dirhamnoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-3,7-alpha-l-dirhamnoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

kaempferitrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kaempferol-3,7-dirhamnoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

白椴

Role

TCM_name

Source

TCMBank

Preferred

Name

郁李仁

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI DUAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Prunus japonica

Role

TCM_name2

Source

TCMBank

Preferred

Name

Prunus japonica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

White Linden*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyl-1-spiro[decalin-2,2'-oxirane]yl]ethylidene]-2-tetrahydrofuranone

Role

alias

Source

TCMBank

Preferred

Name

(3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one

Role

alias

Source

TCMBank

Preferred

Name

115753-79-2

Role

alias

Source

HERB_v2

Preferred

Name

115753-79-2

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-

Role

alias

Source

HERB_v2

Preferred

Name

482-38-2

Role

alias

Source

HERB_v2

Preferred

Name

482-38-2

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferitrin

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferitrin

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol 3,7-bisrhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3,7-bisrhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol 3,7-dirhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3,7-dirhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Lespedin

Role

alias

Source

HERB_v2

Preferred

Name

Lespedin

Role

alias

Source

itcmdb_public

Preferred

Name

Lespenefril

Role

alias

Source

HERB_v2

Preferred

Name

Lespenefril

Role

alias

Source

itcmdb_public

Preferred

Name

Lespenephryl

Role

alias

Source

itcmdb_public

Preferred

Name

Lespenephryl

Role

alias

Source

HERB_v2

Preferred

Name

UNII-VPV01U3R59

Role

alias

Source

HERB_v2

Preferred

Name

UNII-VPV01U3R59

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol-3,7-O-alpha-L-dirhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol-3,7-O-alpha-L-dirhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

lespenephril

Role

alias

Source

HERB_v2

Preferred

Name

lespenephril

Role

alias

Source

itcmdb_public

Preferred

Name

3.泻下药(13-13)

Role

level1_name

Source

TCMBank

Preferred

Name

purgative medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.润下药(2-2)

Role

level2_name

Source

TCMBank

Preferred

Name

laxative medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

大良姜;生姜

Role

TCM_name

Source

TCMBank

Preferred

Name

DA LIANG JIANG;SHENG JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Galanga Galangal;Fresh Common Ginger

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5-Hydroxy-2-(4-Hydroxyphenyl)-3,7-Bis[[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy]Chromone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]chromone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]chromone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3Z)-3-[2-[(1R,2S,4As,8As)-5,5,8A-Trimethylspiro[Decalin-2,2'-Oxirane]-1-Yl]Ethylidene]Tetrahydrofuran-2-OneKaempfe-Rol-3,7-DirhamnosideKaempferol-3,7-alpha-l-dirhamnosidekaempferol-3,7-dirhamnoside白椴郁李仁BAI DUANPrunus japonicaWhite Linden*(3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethyl-1-spiro[decalin-2,2'-oxirane]yl]ethylidene]-2-tetrahydrofuranone(3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one115753-79-22(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-482-38-2Kaempferol 3,7-bisrhamnosideKaempferol 3,7-dirhamnosideLespedinLespenefrilLespenephrylUNII-VPV01U3R59kaempferol-3,7-O-alpha-L-dirhamnosidelespenephril3.泻下药(13-13)purgative medicinal2.润下药(2-2)laxative medicinal大良姜;生姜DA LIANG JIANG;SHENG JIANGGalanga Galangal;Fresh Common Ginger5-Hydroxy-2-(4-Hydroxyphenyl)-3,7-Bis[[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy]Chromone5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy]chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]chromen-4-one

Cross References

Trusted external identifiers retained for this final record.

Cas

482-38-2

Herb

HBIN009762HBIN031751HBIN031765HBIN031771HBIN032977HBIN011582

Npass

NPC249281NPC251065NPC275011NPC311066NPC64361

Tcmid

1201525090

Tcmsp

MOL002564MOL002625MOL004437MOL004673MOL004674MOL005077MOL010963

Sym Map

SMIT00212SMIT02592SMIT04782SMIT04836SMIT06361SMIT06552SMIT11925

Tcm Id

1680020234229403240

Pub Chem

100644901187051691230541512305416123054192115916044258935548619911444588

Tcmbank

TCMBANKIN007154TCMBANKIN008236TCMBANKIN034102TCMBANKIN054732TCMBANKIN060167TCMBANKIN051745TCMBANKIN022033

Etcm Ingredient

Kaempfe-rol-3,7-dirhamnosideKaempferitrinkaempferol-3,7-dirhamnoside5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]chromone

Itcmdb Generated

ITX-INGREDIENT-1632DFA36972ITX-INGREDIENT-332E42510343ITX-INGREDIENT-7E95AFB0B954ITX-INGREDIENT-97F92CC9A27FITX-INGREDIENT-A1855BB54249ITX-INGREDIENT-3AE3F5EF8C96ITX-INGREDIENT-703830B967FD

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5-/t15-,16+,19-,20+/m0/s1InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27+/m0/s1InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1

Mol Wt

318.4570000000001578.5230000000004

Cas Id

482-38-2

Smiles

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)Oc1([H])c(O[H])c(C(=O)C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c([H])c1O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[ C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5c1([H])c(O[H])c(C(=O)C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c([H])c1O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C @@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5

37 Flag

C Count

Mol Log P

-0.71620000000000024.261400000000004

N Count

O Count

P Count

S Count

Version

v1v1,v2

In Ch Ikey

MBPTXJNHCBXMBP-IGOJNLFMSA-NPUPKKEQDLNREIM-DGHCMIAQSA-NPUPKKEQDLNREIM-QNSQPKOQSA-N

Ob Score

16.35497916.3549793516.3553.7463.7461143.7461140918.16158.1615002838.162

Suppress

Tcm Name

白椴郁李仁

Tcm Name2

BAI DUANPrunus japonica

Mol2 Path

/TCM_database/2003_3d_all/4652.mol2/TCM_database/3.泻下药(13-13)/2.润下药(2-2)/郁李仁/Prunus japonica/Structure/kaempferitrin.mol2

Reference

4, 6, 623, 658, 660, 1521, 4244, 5319, 5501

Num Hdonors

Tcm Name En

Prunus japonicaWhite Linden*

Level1 Name

3.泻下药(13-13)

Level2 Name

2.润下药(2-2)

Num H Donors

Drug Likeness

0.1870.434

Num Hacceptors

143

Level1 Name En

purgative medicinal

Level2 Name En

laxative medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)OC[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C\4/CCOC4=O)CO3)(C)C

Molecule Weight

318.5578.51|578.57578.57

Num H Acceptors

Canonical Smiles

CC1(CCCC2(C1CCC3(C2CC=C4CCOC4=O)CO3)C)CCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O

Herb Alias Names

115753-79-22(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-

Molecular Weight

578.160

Molecular Volume

351

Molecular Weight

578.5 g/mol578.52579

Molecule Formula

C21H20O10|C27H30O14

Molecular Formula

C27H30O14

Molecular Formula

C27H30O14

Molecular Formula

C20H30O3C27H30O14

Num Rotatable Bonds

Link Ingredient Id

212.0

Num Rotatable Bonds

Molecular Polar Surface Area

225

Fda Maximum Daily Dose (Fdamdd)

0.0020.0080.009

Quantitative Estimate Of Drug Likeness（Qed）

0.187