ITCMDBv1
IngredientID 13065

Bruceine e

C20H28O9

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Herb: 3Ingredient: 1Target: 3Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13065
Core Entity Id
17691
Source Entity Count
1
Preferred Name
Bruceine e
Name En
Pubchem Id
122785
Smiles Canonical
[C@]1([H])(O[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]2([H])[C@]3([C@@]([C@](C([H])([H])[H])(OC3([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])(O[H])[C@@]([H])(O[H])C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H] )C(C([H])([H])[H])=C1[H]
Molecular Formula
C20H28O9
Molecular Weight
412.4350
Inchikey
ZBXITHPYBBXZRG-QYUWQHSUSA-N
Inchi
InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1
Isomeric Smiles
CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O
Cas Id
21586-90-3
Ob Score
10.5889
Mol Logp
-2.1614
Num H Donors
6
Num H Acceptors
9
Num Rotatable Bonds
0
Drug Likeness
0.1930
Polar Surface Area
157.0000
Molecular Volume
264.0000
Alogp
-2.0000

Names

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

Name
Bruceine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bruceine E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bruceine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bruceine e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bruceine E
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
(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
21586-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
21586-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760152
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760152
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2037038
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2037038
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0022970
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0022970
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61913
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61913
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6884
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6884
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3015
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3015
Role
alias
Source
itcmdb_public
Preferred
No
Name
bruceine E
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(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one21586-90-3AKOS040760152CHEMBL2037038CS-0022970DA-61913FS-6884HY-N30152.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
21586-90-3
Herb
HBIN018909
Tcmid
2668
Tcmsp
MOL008113
Sym Map
SMIT01308SMIT09441
Tcm Id
197296098
Pub Chem
12278512697016514379939146158095531551090470321
Tcmbank
TCMBANKIN039982
Etcm Ingredient
Bruceine E
Itcmdb Generated
ITX-INGREDIENT-F23869146E59

Attributes

Merged source attributes and domain-specific metadata.

Alog P
-2
In Ch I
InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1
Mol Wt
412.4350000000001
Cas Id
21586-90-3
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]2([H])[C@]3([C@@]([C@](C([H])([H])[H])(OC3([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])(O[H])[C@@]([H])(O[H])C(=O)O4)[C@@]4([H])C5([H])[H])[C@]5([H] )C(C([H])([H])[H])=C1[H]
37 Flag
37
C Count
20
Mol Log P
-2.161399999999998
N Count
0
O Count
9
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
ZBXITHPYBBXZRG-QYUWQHSUSA-N
Ob Score
10.58887935
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 E.mol2
Num Hdonors
6
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
6
Drug Likeness
0.193
Num Hacceptors
9
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O
Molecule Weight
412.42|412.48
Num H Acceptors
9
Canonical Smiles
CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O
Herb Alias Names
21586-90-3(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-oneCHEMBL2037038HY-N3015AKOS040760152FS-6884DA-61913CS-0022970
Molecular Weight
412.170
Molecular Volume
264
Molecular Weight
412
Molecule Formula
C20H28O9
Molecular Formula
C20H28O9
Molecular Formula
C20H28O9
Molecular Formula
C20H28O9
Num Rotatable Bonds
0
Link Ingredient Id
1308.0
Num Rotatable Bonds
0
Molecular Polar Surface Area
157
Fda Maximum Daily Dose (Fdamdd)
0.106
Quantitative Estimate Of Drug Likeness（Qed）
0.193