ITCMDBv1
IngredientID 13083

Brusatol

C26H32O11

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Relationship Network

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

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Herb: 3Ingredient: 1Reference: 12Target: 12Links: 27
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13083
Core Entity Id
17711
Source Entity Count
1
Preferred Name
Brusatol
Name En
Pubchem Id
137704670
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])([H])[H])C(=O)O 4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])=C1O[H]
Molecular Formula
C26H32O11
Molecular Weight
520.5310
Inchikey
ZZZYHIMVKOHVIH-VILODJCFSA-N
Inchi
InChI=1S/C26H32O11/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/h6,12,14,17-21,29-31H,7-9H2,1-5H3/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)C=C(C)C)(OC5)C(=O)OC)O)O)C)O
Cas Id
14907-98-3
Ob Score
45.6867
Mol Logp
0.5170
Num H Donors
3
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.2700
Polar Surface Area
166.0000
Molecular Volume
339.0000
Alogp
0.0000

Names

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

Name
Brusatol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Brusatol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Brusatol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Brusatol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
brusatol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Brucea javanica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Brusatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Brusatol
Role
alias
Source
HERB_v2
Preferred
No
Name
14907-98-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
14907-98-3
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1444847
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1444847
Role
alias
Source
HERB_v2
Preferred
No
Name
Brusatol
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3197
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3197
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450464
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL459546
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459546
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70164163
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70164163
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 172924
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 172924
Role
alias
Source
HERB_v2
Preferred
No
Name
ST2406734
Role
alias
Source
TCMBank
Preferred
No
Name
Yatansin
Role
alias
Source
HERB_v2
Preferred
No
Name
Yatansin
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC100062210
Role
alias
Source
TCMBank
Preferred
No
Name
ZZZYHIMVKOHVIH-MWFXHRFLSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

鸦胆子Brucea javanica(+)-Brusatol14907-98-3BRN 1444847CHEBI:3197CHEMBL450464CHEMBL459546DTXSID70164163Methyl 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-NSC 172924ST2406734YatansinZINC100062210ZZZYHIMVKOHVIH-MWFXHRFLSA-N2.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
14907-98-3
Herb
HBIN018930
Tcmid
2684
Tcmsp
MOL008073
Sym Map
SMIT00277
Tcm Id
10371103721037311878118791649716498164991724517246172476088
Pub Chem
13770467029964573432
Tcmbank
TCMBANKIN036811
Etcm Ingredient
Brusatol
Itcmdb Generated
ITX-INGREDIENT-ADA2508DD065

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C26H32O11/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/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
Mol Wt
520.5310000000004
Cas Id
14907-98-3
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])([H])[H])C(=O)O 4)[C@@]4([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])=C1O[H]
37 Flag
37
C Count
26
Mol Log P
0.5170000000000015
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
ZZZYHIMVKOHVIH-VILODJCFSA-N
Ob Score
45.68672245.6867221345.687
Suppress
0
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/brusatol.mol2
Num Hdonors
3
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
3
Drug Likeness
0.27
Num Hacceptors
11
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)(OC5)C(=O)OC)O)O)C)O
Molecule Weight
520.58
Num H Acceptors
11
Canonical Smiles
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O
Herb Alias Names
14907-98-3Yatansin(+)-BrusatolNSC 172924BRN 1444847CHEBI:3197CHEMBL459546DTXSID70164163Methyl 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-
Molecular Weight
520.190
Molecular Volume
339
Molecular Weight
521
Molecule Formula
C26H32O11
Molecular Formula
C26H32O11
Molecular Formula
C26H32O11
Molecular Formula
C26H32O11
Num Rotatable Bonds
3
Num Rotatable Bonds
5
Molecular Polar Surface Area
166
Fda Maximum Daily Dose (Fdamdd)
0.749
Quantitative Estimate Of Drug Likeness（Qed）
0.221