IngredientID 13071

Bruceolide

C21H26O10

Relationship Network

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

Click a node to open it in a new tab

Herb: 3Ingredient: 1Target: 6Links: 9

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13071
Core Entity Id: 17698
Source Entity Count: 1
Preferred Name: Bruceolide
Name En
Pubchem Id: 99531
Smiles Canonical: CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O
Molecular Formula: C21H26O10
Molecular Weight: 438.4290
Inchikey: YLWQKYSDNGHLAO-PWRINDRCSA-N
Inchi: InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1
Isomeric Smiles: CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O
Cas Id: 25514-287
Ob Score
Mol Logp: -1.0001
Num H Donors: 4
Num H Acceptors: 10
Num Rotatable Bonds: 1
Drug Likeness: 0.3740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bruceolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bruceolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bruceolide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bruceolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

bruceolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

25514-28-7

Role

alias

Source

HERB_v2

Preferred

Name

25514-28-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:65529

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:65529

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1564136

Role

alias

Source

TCMBank

Preferred

Name

HMS2227D12

Role

alias

Source

TCMBank

Preferred

Name

MLS000728513

Role

alias

Source

TCMBank

Preferred

Name

Methyl (11beta,12alpha,15beta)-13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-oate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (11beta,12alpha,15beta)-13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-oate

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00247554-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 238185

Role

alias

Source

HERB_v2

Preferred

Name

NSC 238185

Role

alias

Source

itcmdb_public

Preferred

Name

Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000445627

Role

alias

Source

TCMBank

Preferred

Name

methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

鸦胆子

Role

TCM_name

Source

TCMBank

Preferred

Name

YA DAN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Java Brucea

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

25514-28-7CHEBI:65529CHEMBL1564136HMS2227D12MLS000728513Methyl (11beta,12alpha,15beta)-13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-oateNCGC00247554-01NSC 238185Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)-SMR000445627methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oatemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate鸦胆子YA DAN ZIJava Brucea

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018915

Npass

NPC45218

Tcmid

2674

Sym Map

SMIT01313

Tcm Id

245226093

Pub Chem

99531

Tcmbank

TCMBANKIN009187TCMBANKIN052157

Etcm Ingredient

Bruceolide

Itcmdb Generated

ITX-INGREDIENT-4465E781E3ADITX-INGREDIENT-ADE585D7ED0A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1

Mol Wt

438.4290000000002

Cas Id

25514-287

Smiles

CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O

Mol Log P

-1.000099999999998

Version

v1,v2

In Ch Ikey

YLWQKYSDNGHLAO-PWRINDRCSA-N

Suppress

Tcm Name

鸦胆子

Tcm Name2

YA DAN ZI

Mol2 Path

/TCM_database/2003_3d_all/981.mol2

Reference

658

Num Hdonors

Tcm Name En

Java Brucea

Drug Likeness

0.374

Num Hacceptors

Isomeric Smiles

CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O

Molecule Weight

438.42

Canonical Smiles

CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)O)(OC5)C(=O)OC)O)O)C)O

Herb Alias Names

25514-28-7CHEBI:65529NSC 238185methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylateMethyl (11beta,12alpha,15beta)-13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-oatePicras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oatePicras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)-methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate

Molecular Weight

438.150

Molecular Weight

438.43

Molecule Formula

C21H26O10

Molecular Formula

C21H26O10

Molecular Formula

C21H26O10

Molecular Formula

C21H26O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.160

Quantitative Estimate Of Drug Likeness（Qed）

0.321