IngredientID 13057

Bruceantin

C28H36O11

Relationship Network

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13057
Core Entity Id: 17682
Source Entity Count: 1
Preferred Name: Bruceantin
Name En
Pubchem Id: 5281304
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])=C(/C([H])([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: C28H36O11
Molecular Weight: 548.5850
Inchikey: IRQXZTBHNKVIRL-GOTQHHPNSA-N
Inchi: InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/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)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
Cas Id: 41451-75-6
Ob Score: 13.9727
Mol Logp: 1.1531
Num H Donors: 3
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.2620
Polar Surface Area: 166.0000
Molecular Volume: 363.0000
Alogp: 1.0000

Names

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

Name

Bruceantin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bruceantin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bruceantin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

bruceantin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

bruceantin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

鸦胆子

Role

TCM_name

Source

TCMBank

Preferred

Name

Brucea javanica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Bruceantin

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Bruceantin

Role

alias

Source

itcmdb_public

Preferred

Name

15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

41451-75-6

Role

alias

Source

HERB_v2

Preferred

Name

41451-75-6

Role

alias

Source

itcmdb_public

Preferred

Name

BRUCEANTIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

BRUCEANTIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

Bruceantine

Role

alias

Source

itcmdb_public

Preferred

Name

Bruceantine

Role

alias

Source

HERB_v2

Preferred

Name

NSC 165563

Role

alias

Source

HERB_v2

Preferred

Name

NSC-165, 563

Role

alias

Source

TCMBank

Preferred

Name

NSC165563

Role

alias

Source

itcmdb_public

Preferred

Name

S3NW88DI4T

Role

alias

Source

itcmdb_public

Preferred

Name

S3NW88DI4T

Role

alias

Source

HERB_v2

Preferred

Name

UNII-S3NW88DI4T

Role

alias

Source

HERB_v2

Preferred

Name

UNII-S3NW88DI4T

Role

alias

Source

itcmdb_public

Preferred

Name

yadanzioside P_qt

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

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.

鸦胆子Brucea javanica(-)-Bruceantin15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester41451-75-6BRUCEANTIN [MI]BruceantineNSC 165563NSC-165, 563NSC165563S3NW88DI4TUNII-S3NW88DI4Tyadanzioside P_qt2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalYA DAN ZIJava Brucea

Cross References

Trusted external identifiers retained for this final record.

Cas

41451-75-6

Herb

HBIN018899

Npass

NPC265557

Tcmid

2660

Tcmsp

MOL008075

Sym Map

SMIT00279

Tcm Id

1187216566165676108

Pub Chem

5281304

Tcmbank

TCMBANKIN044379TCMBANKIN055264

Etcm Ingredient

bruceantin

Itcmdb Generated

ITX-INGREDIENT-47ECCBCC8DDFITX-INGREDIENT-BAAD01A074CE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1

Mol Wt

548.5850000000004

Cas Id

41451-75-6

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])=C(/C([H])([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

1.153100000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

IRQXZTBHNKVIRL-GOTQHHPNSA-N

Ob Score

13.97268913.9726892313.973

Suppress

Tcm Name

鸦胆子

Tcm Name2

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/bruceantin.mol2

Reference

658, 661

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

0.262

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)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O

Molecule Weight

548.64

Num H Acceptors

Canonical Smiles

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

Herb Alias Names

41451-75-6BruceantineNSC 165563NSC-165563UNII-S3NW88DI4TS3NW88DI4TNSC165563(-)-BruceantinBRUCEANTIN [MI]

Molecular Weight

548.230

Molecular Volume

363

Molecular Weight

549

Molecule Formula

C28H36O11

Molecular Formula

C28H36O11

Molecular Formula

C28H36O11

Molecular Formula

C28H36O11

Num Rotatable Bonds

Molecular Polar Surface Area

166

Fda Maximum Daily Dose (Fdamdd)

0.639

Quantitative Estimate Of Drug Likeness（Qed）

0.218