ITCMDBv1
IngredientID 13062

Bruceine b

C23H28O11

Back to Browse

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: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13062
Core Entity Id
17688
Source Entity Count
1
Preferred Name
Bruceine b
Name En
Pubchem Id
161496
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(C([H])([H])[H])=O)C(=O)O4)[C@@]4([H])C5([H])[H])[C@ ]5([H])C(C([H])([H])[H])=C1O[H]
Molecular Formula
C23H28O11
Molecular Weight
480.4660
Inchikey
YDWODLQEUPYKGJ-LZFWDZGBSA-N
Inchi
InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/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)(OC5)C(=O)OC)O)O)C)O
Cas Id
25514-29-8
Ob Score
16.4604
Mol Logp
-0.4293
Num H Donors
3
Num H Acceptors
11
Num Rotatable Bonds
2
Drug Likeness
0.3470
Polar Surface Area
166.0000
Molecular Volume
305.0000
Alogp
-1.0000

Names

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

Name
Bruceine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bruceine B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bruceine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bruceine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bruceine B
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
25514-29-8
Role
alias
Source
TCMBank
Preferred
No
Name
25514-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
25514-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRUCEIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRUCEIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
Bruceine B
Role
alias
Source
TCMBank
Preferred
No
Name
C08751
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3190
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3190
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL140809
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL140809
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-19177
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-19177
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3013
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3013
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 132793
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-132793
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-132793
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picras-3-en-21-oic acid, 15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-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
No
Name
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-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
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 javanica25514-29-8BRUCEIN BC08751CHEBI:3190CHEMBL140809GLXC-19177HY-N3013NSC 132793NSC-132793Picras-3-en-21-oic acid, 15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)- (9CI)methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-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
25514-29-8
Herb
HBIN018906
Npass
NPC143268
Tcmid
2665
Tcmsp
MOL008092
Sym Map
SMIT01305SMIT09420
Tcm Id
164966101
Pub Chem
161496
Tcmbank
TCMBANKIN050230
Etcm Ingredient
Bruceine B
Itcmdb Generated
ITX-INGREDIENT-247D017BDDF9

Attributes

Merged source attributes and domain-specific metadata.

Alog P
-1
In Ch I
InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
Mol Wt
480.4660000000003
Cas Id
25514-29-8
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(C([H])([H])[H])=O)C(=O)O4)[C@@]4([H])C5([H])[H])[C@ ]5([H])C(C([H])([H])[H])=C1O[H]
37 Flag
37
C Count
23
Mol Log P
-0.4292999999999976
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YDWODLQEUPYKGJ-LZFWDZGBSA-N
Ob Score
16.46038542
Suppress
1
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 B.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
0.347
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)(OC5)C(=O)OC)O)O)C)O
Molecule Weight
480.45|480.51
Num H Acceptors
11
Canonical Smiles
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
Herb Alias Names
25514-29-8BRUCEIN BCHEBI:3190methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylateCHEMBL140809NSC-132793NSC 132793GLXC-19177HY-N3013
Molecular Weight
480.160
Molecular Volume
305
Molecular Weight
480
Molecule Formula
C23H28O11
Molecular Formula
C23H28O11
Molecular Formula
C23H28O11
Molecular Formula
C23H28O11
Num Rotatable Bonds
2
Link Ingredient Id
1305.0
Num Rotatable Bonds
4
Molecular Polar Surface Area
166
Fda Maximum Daily Dose (Fdamdd)
0.168
Quantitative Estimate Of Drug Likeness（Qed）
0.281