IngredientID 13064

Bruceine d

C20H26O9

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 4Ingredient: 1Reference: 2Target: 3Links: 10

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13064
Core Entity Id: 17690
Source Entity Count: 1
Preferred Name: Bruceine d
Name En
Pubchem Id: 101659158
Smiles Canonical: C1(=O)[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]2([H])[C@]3([C@@]([C@@](OC3([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])(O[H])[C@@]([H])(O[H])C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H]) ([H])[H])=C1[H]
Molecular Formula: C20H26O9
Molecular Weight: 410.4190
Inchikey: HOEZNQMKHRGGTI-WLSWEETJSA-N
Inchi: InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1
Isomeric Smiles: CC1=CC(=O)[C@@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O
Cas Id: 21499-66-1
Ob Score: 12.1330
Mol Logp: -1.9532
Num H Donors: 5
Num H Acceptors: 17
Num Rotatable Bonds: 0
Drug Likeness: 0.0800
Polar Surface Area: 154.0000
Molecular Volume: 256.0000
Alogp: -2.0000

Names

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

Name

Yadanziolide C_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Yadanzioside C_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Bruceine D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bruceine D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bruceine d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bruceine d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yadanziolde C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Yadanziolde C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Yadanziolde c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yadanziolde c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yadanziolide C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Yadanziolide C_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Yadanziolide c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yadanziolide c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yadanziolide c_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yadanziolide c_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yadanzioside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Yadanzioside C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Yadanzioside C_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Yadanzioside c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yadanzioside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yadanzioside c_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yadanzioside c_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bruceine,d

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

yadanziolide C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

yadanziolide C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

yadanziolide C_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

yadanzioside C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

yadanzioside C_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

鸦胆子

Role

TCM_name

Source

TCMBank

Preferred

Name

鸦胆子;苦鸦胆子

Role

TCM_name

Source

TCMBank

Preferred

Name

YA DAN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

YA DAN ZI;KU YA DAN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Brucea javanica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Java Brucea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Java Brucea;Bitter Brucea*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2S,3R,3aR,3a1R,4R,6aR,7aS,11S,11aS,11bR)-1,2,3a,4,11-pentahydroxy-3,8,11a-trimethyl-1,2,3,3a,4,7,7a,11,11a,11b-decahydro-5H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH)-dione

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2S,3R,3aR,3a1R,4R,6aR,7aS,11S,11aS,11bR)-1,2,3a,4,11-pentahydroxy-3,8,11a-trimethyl-1,2,3,3a,4,7,7a,11,11a,11b-decahydro-5H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH)-dione

Role

alias

Source

itcmdb_public

Preferred

Name

21499-66-1

Role

alias

Source

HERB_v2

Preferred

Name

21499-66-1

Role

alias

Source

itcmdb_public

Preferred

Name

21499-66-1

Role

alias

Source

TCMBank

Preferred

Name

95258-12-1

Role

alias

Source

itcmdb_public

Preferred

Name

95258-12-1

Role

alias

Source

HERB_v2

Preferred

Name

95258-16-5

Role

alias

Source

itcmdb_public

Preferred

Name

95258-16-5

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9BNP

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9BNP

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760761

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760761

Role

alias

Source

itcmdb_public

Preferred

Name

Brucein D

Role

alias

Source

itcmdb_public

Preferred

Name

Brucein D

Role

alias

Source

HERB_v2

Preferred

Name

Bruceine D

Role

alias

Source

TCMBank

Preferred

Name

BruceineD

Role

alias

Source

HERB_v2

Preferred

Name

BruceineD

Role

alias

Source

itcmdb_public

Preferred

Name

C08752

Role

alias

Source

itcmdb_public

Preferred

Name

C08752

Role

alias

Source

TCMBank

Preferred

Name

C08752

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68931

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:68931

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4759543

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4759543

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0113446

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0113446

Role

alias

Source

HERB_v2

Preferred

Name

DA-59203

Role

alias

Source

HERB_v2

Preferred

Name

DA-59203

Role

alias

Source

itcmdb_public

Preferred

Name

DA-68758

Role

alias

Source

HERB_v2

Preferred

Name

DA-68758

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N7338

Role

alias

Source

HERB_v2

Preferred

Name

HY-N7338

Role

alias

Source

itcmdb_public

Preferred

Name

Picras-1-en-21-oic acid, 13,20-epoxy-2-(.beta.-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(4-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-3,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-

Role

alias

Source

itcmdb_public

Preferred

Name

Picras-1-en-21-oic acid, 13,20-epoxy-2-(.beta.-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(4-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-3,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-

Role

alias

Source

HERB_v2

Preferred

Name

Yadanzioside-C

Role

alias

Source

itcmdb_public

Preferred

Name

Yadanzioside-C

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

yadanziolide c

Role

alias

Source

TCMBank

Preferred

Name

yadanzioside c

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Yadanziolide C_QtYadanzioside C_QtYadanziolde CYadanziolide CYadanzioside Cbruceine,d鸦胆子鸦胆子;苦鸦胆子YA DAN ZIYA DAN ZI;KU YA DAN ZIBrucea javanicaJava BruceaJava Brucea;Bitter Brucea*(1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione(1R,2S,3R,3aR,3a1R,4R,6aR,7aS,11S,11aS,11bR)-1,2,3a,4,11-pentahydroxy-3,8,11a-trimethyl-1,2,3,3a,4,7,7a,11,11a,11b-decahydro-5H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH)-dione21499-66-195258-12-195258-16-5AC1L9BNPAKOS040760761Brucein DBruceineDC08752CHEBI:68931CHEMBL4759543CS-0113446DA-59203DA-68758HY-N7338Picras-1-en-21-oic acid, 13,20-epoxy-2-(.beta.-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(4-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-3,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-Yadanzioside-Cmethyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

21499-66-195258-16-5

Herb

HBIN018908HBIN048541HBIN048544HBIN048545HBIN048551HBIN048552

Npass

NPC16378

Tcmid

2284322846266732253

Tcmsp

MOL008070MOL008079MOL008080MOL008107MOL008108

Sym Map

SMIT01307SMIT09401SMIT09407SMIT09408SMIT09435SMIT09436SMIT18244SMIT18247

Tcm Id

197286099

Pub Chem

101659158104092801227841269697381347151171377057521457061851547320604329224417884458451564362277146372874029646

Tcmbank

TCMBANKIN006421TCMBANKIN013757TCMBANKIN029564TCMBANKIN037092TCMBANKIN038207TCMBANKIN039247TCMBANKIN052154TCMBANKIN052164

Etcm Ingredient

Yadanziolde CYadanzioside Cbruceine,dyadanziolide C

Itcmdb Generated

ITX-INGREDIENT-16780764319CITX-INGREDIENT-3DE71BCE064BITX-INGREDIENT-9099FB7EBB0DITX-INGREDIENT-B17743B5F5DBITX-INGREDIENT-D569F6CC420BITX-INGREDIENT-E87A7780CC8BITX-INGREDIENT-1422FDFA0AC7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13-,14-,15-,17-,18+,19+,20+/m0/s1InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(36)51-24-26-33-11-47-34(26,30(44)46-6)27(42)23(41)25(33)32(5)9-15(19(37)13(2)14(32)8-17(33)50-28(24)43)48-29-22(40)21(39)20(38)16(10-35)49-29/h7,9,13-14,16-17,20-27,29,35,38-42,45H,8,10-11H2,1-6H3/b12-7+/t13-,14-,16+,17+,20+,21-,22+,23+,24+,25+,26+,27-,29+,32-,33+,34?/m0/s1

Mol Wt

410.4190000000002726.7250000000006

Cas Id

21499-66-1

Smiles

C1(=O)[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]2([H])[C@]3([C@@]([C@@](OC3([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])(O[H])[C@@]([H])(O[H])C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H]) ([H])[H])=C1[H]C1(=O)[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]2([H])[C@]3([C@](O[H])([C@@](OC3([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H])( [H])[H])=C1[H]C1(=O)[C@]([H])(O[H])[C@@](C([H])([H])[H])([C@]2([H])[C@]3([C@](O[H])([C@](C([H])([H])[H])(OC3([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H])([ H])[H])=C1[H]C1(=O)[C@]([H])(O[H])[C@](C([H])([H])[H])([C@]2([H])[C@]3([C@@]([C@@](OC3([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])(O[H])[C@@]([H])(O[H])C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H])( [H])[H])=C1[H]C1(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])O[H])=C([H])[C@](C([H])([H])[H])([C@]3([H])[C@]4([C@]([H])([C@@](OC4([H])[H])(C(OC([H])([H])[H])=O)[C@@]([H])(O[H])[C@ ]3([H])O[H])[C@@]([H])(OC(\C([H])=C(/C([H])([H])[H])\C(O[H])(C([H])([H])[H])C([H])([H])[H])=O)C(=O)O5)[C@@]5([H])C6([H])[H])[C@]6([H])[C@]([H])(C([H])([H])[H])C1=O

37 Flag

C Count

2034

Mol Log P

-1.953199999999998-2.617599999999991

N Count

O Count

179

P Count

S Count

Version

v1,v2

In Ch Ikey

HOEZNQMKHRGGTI-WLSWEETJSA-NJBDMZGKDLMGOFR-CABQPPGUSA-NJBDMZGKDLMGOFR-KQSRGDCESA-N

Ob Score

12.13312.1333297312.1333315.9893202117.85582817.8558282517.85631.7958178231.79581831.7967.596567.5965604837.597

Suppress

Tcm Name

鸦胆子鸦胆子;苦鸦胆子

Tcm Name2

YA DAN ZIYA DAN ZI;KU YA DAN ZI

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/bruceine D.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/yadanziolide C.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/yadanzioside C.mol2/TCM_database/2003_3d_all/9037.mol2/TCM_database/2003_3d_all/975.mol2

Reference

1, 2, 4, 6, 4748660, 935, 1108, 4748935, 1108

Num Hdonors

Tcm Name En

Brucea javanicaJava Brucea Java Brucea;Bitter Brucea*

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.080.287

Num Hacceptors

179

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

CC1=CC(=O)[C@@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)OCC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)OC[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC

Molecule Weight

410.42|410.46564.64726.8

Num H Acceptors

179

Canonical Smiles

CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)OCC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC

Herb Alias Names

21499-66-1Brucein DCHEBI:68931C08752(1R,2R,3R,6R,8S,12S,13S,14R,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione(1R,2S,3R,3aR,3a1R,4R,6aR,7aS,11S,11aS,11bR)-1,2,3a,4,11-pentahydroxy-3,8,11a-trimethyl-1,2,3,3a,4,7,7a,11,11a,11b-decahydro-5H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH)-dioneAC1L9BNPBruceineDCHEMBL4759543

Molecular Weight

410.160726.270

Molecular Volume

256263462

Molecular Weight

410726.72727

Molecule Formula

C20H26O9

Molecular Formula

C20H26O9C34H46O17

Molecular Formula

C20H26O9C34H46O17

Molecular Formula

C20H26O9C34H46O17

Num Rotatable Bonds

Link Ingredient Id

1307.09407.09435.0

Num Rotatable Bonds

Molecular Polar Surface Area

154265

Fda Maximum Daily Dose (Fdamdd)

0.1470.2050.2750.677

Quantitative Estimate Of Drug Likeness（Qed）

0.0800.272