IngredientID 13061

Bruceine a

C26H34O11

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Herb: 3Ingredient: 1Reference: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13061
Core Entity Id: 17687
Source Entity Count: 1
Preferred Name: Bruceine a
Name En
Pubchem Id: 160006
Smiles Canonical: C1(=O)C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@]3([C@]([H])([C@@](OC3([H])[H])(C(OC([H])([H])[H])=O)[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]) C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])=C1O[H]
Molecular Formula: C26H34O11
Molecular Weight: 522.5470
Inchikey: LPZSTPCYWWRQFU-VILODJCFSA-N
Inchi: InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/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)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O
Cas Id: 14908-00-0
Ob Score: 19.8838
Mol Logp: 0.5969
Num H Donors: 3
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.3490
Polar Surface Area: 166.0000
Molecular Volume: 342.0000
Alogp: 0.0000

Names

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

Name

Bruceine A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bruceine A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bruceine a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bruceine a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bruceine A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

鸦胆子

Role

TCM_name

Source

TCMBank

Preferred

Name

Brucea javanica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

25514-31-2

Role

alias

Source

itcmdb_public

Preferred

Name

25514-31-2

Role

alias

Source

HERB_v2

Preferred

Name

BRUCEIN A

Role

alias

Source

itcmdb_public

Preferred

Name

BRUCEIN A

Role

alias

Source

HERB_v2

Preferred

Name

Bruceantin A

Role

alias

Source

HERB_v2

Preferred

Name

Bruceantin A

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL250451

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL250451

Role

alias

Source

HERB_v2

Preferred

Name

Isobruceine A

Role

alias

Source

HERB_v2

Preferred

Name

Isobruceine A

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 310616

Role

alias

Source

HERB_v2

Preferred

Name

NSC 310616

Role

alias

Source

itcmdb_public

Preferred

Name

Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-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)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-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

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.

鸦胆子Brucea javanica25514-31-2BRUCEIN ABruceantin ACHEMBL250451Isobruceine ANSC 310616Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylatemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-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

14908-00-025514-31-2

Herb

HBIN018905HBIN030506

Npass

NPC16081

Tcmid

2664

Tcmsp

MOL008069MOL008106

Sym Map

SMIT01304SMIT09400SMIT09434

Tcm Id

610219726

Pub Chem

160006

Tcmbank

TCMBANKIN036695TCMBANKIN059695

Etcm Ingredient

Bruceine A

Itcmdb Generated

ITX-INGREDIENT-657ADEF472E9ITX-INGREDIENT-863296F403E5

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

Mol Wt

522.5470000000004

Cas Id

14908-00-0

Smiles

C1(=O)C([H])([H])[C@](C([H])([H])[H])([C@]2([H])[C@]3([C@]([H])([C@@](OC3([H])[H])(C(OC([H])([H])[H])=O)[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]) C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])=C1O[H]

37 Flag

C Count

Mol Log P

0.5969000000000015

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

LPZSTPCYWWRQFU-VILODJCFSA-N

Ob Score

19.883828127.643

Suppress

Tcm Name

鸦胆子

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/bruceine A.mol2

Num Hdonors

Tcm Name En

Brucea javanica

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.349

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

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)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O

Molecule Weight

522.23|522.6

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

25514-31-2BRUCEIN AIsobruceine Amethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylateNSC 310616Bruceantin APicras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylateCHEMBL250451

Molecular Weight

426.150

Molecular Volume

342

Molecular Weight

523

Molecule Formula

C26H34O11

Molecular Formula

C20H26O10

Molecular Formula

C26H34O11

Molecular Formula

C26H34O11

Num Rotatable Bonds

Link Ingredient Id

1304.0

Num Rotatable Bonds

Molecular Polar Surface Area

166

Fda Maximum Daily Dose (Fdamdd)

0.137

Quantitative Estimate Of Drug Likeness（Qed）

0.220