ITCMDBv1
IngredientID 23677

Kansuinin b

C38H42O14

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23677
Core Entity Id
29504
Source Entity Count
1
Preferred Name
Kansuinin b
Name En
Pubchem Id
442050
Smiles Canonical
CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
Molecular Formula
C38H42O14
Molecular Weight
722.7400
Inchikey
JFOILMZFESGPDU-GXRLDEOZSA-N
Inchi
InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
Cas Id
Ob Score
Mol Logp
1.9115
Num H Donors
3
Num H Acceptors
14
Num Rotatable Bonds
6
Drug Likeness
0.1680
Polar Surface Area
213.0000
Molecular Volume
474.0000
Alogp
3.0000

Names

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

Name
Kansuinin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kansuinin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kansuinin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kansuinin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kansuinin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kansuinin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kansuinine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kansuinine B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kansuinine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kansuinine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kansuinine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘遂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN SUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kansui Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo(11.3.0.04,6)hexadecan-12-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
57685-46-8
Role
alias
Source
HERB_v2
Preferred
No
Name
57685-46-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
57685-46-8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9C65
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9C65
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C65
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09122
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09122
Role
alias
Source
HERB_v2
Preferred
No
Name
C09122
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6111
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6111
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6111
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3813747
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL448506
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80331728
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331728
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331728
Role
alias
Source
TCMBank
Preferred
No
Name
Kansuinin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kansuinin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Kansuinin B
Role
alias
Source
TCMBank
Preferred
No
Name
Kansuinine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kansuinine B
Role
alias
Source
HERB_v2
Preferred
No
Name
Kansuinine B
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-754-172
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1231379
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1231379
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1231379
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Kansuinine B甘遂GAN SUIKansui Euphorbia((1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo(11.3.0.04,6)hexadecan-12-yl) benzoate57685-46-8AC1L9C65C09122CHEBI:6111CHEMBL3813747CHEMBL448506DTXSID80331728MolPort-044-754-172SCHEMBL1231379[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
57685-46-8
Herb
HBIN032045HBIN032050
Npass
NPC232583NPC25484
Tcmid
1213424818
Sym Map
SMIT02301SMIT02641SMIT24922
Tcm Id
3223
Pub Chem
44205044575957
Tcmbank
TCMBANKIN010064TCMBANKIN042479TCMBANKIN052906
Etcm Ingredient
Kansuinin BKansuinine Bkansuinine,b
Itcmdb Generated
ITX-INGREDIENT-561F0B370454ITX-INGREDIENT-7182AB1EF40DITX-INGREDIENT-B7DE5FBE5586ITX-INGREDIENT-DEE84AD070E6ITX-INGREDIENT-FCC8C5E3C18F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1
Mol Wt
722.7400000000004
Smiles
CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C[C@]1(O[H])(C([H])([H])[H])[C@@](O[H])([H])[C@](OC(=O)C([H])([H])[H])(C([C@]([C@@]2([H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C(=O)[C@]([H])(O[H])[C@@]([H])(OC(c3c([H])c([H])c([H])c([H])c3[H])=O) C(=C([H])[H])[C@@]4(OC(=O)c5c([H])c([H])c([H])c([H])c5[H])[H])C2([H])[H])(C([H])([H])[H])[H])=O)[C@]4([H])[C@@]1([H])OC(=O)C([H])([H])[H]
37 Flag
37
C Count
38
Mol Log P
1.9115
N Count
0
O Count
14
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
JFOILMZFESGPDU-GXRLDEOZSA-N
Suppress
01
Tcm Name
甘遂
Tcm Name2
GAN SUI
Mol2 Path
/TCM_database/2003_3d_all/4679.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/甘遂/structure/kansuinine B.mol2
Reference
658, 4645
Num Hdonors
3
Tcm Name En
Kansui Euphorbia
Num H Donors
3
Drug Likeness
0.168
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
Molecule Weight
722.741
Num H Acceptors
14
Canonical Smiles
CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
Herb Alias Names
Kansuinine B57685-46-8[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoateDTXSID80331728C09122AC1L9C65((1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo(11.3.0.04,6)hexadecan-12-yl) benzoateCHEBI:6111SCHEMBL1231379
Molecular Weight
720.280722.260
Molecular Volume
474
Molecular Weight
722.7 g/mol722.73
Molecule Formula
C38H42O14
Molecular Formula
C38H42O14C39H44O13
Molecular Formula
C38H42O14C39H44O13
Molecular Formula
C38H42O14
Num Rotatable Bonds
6
Link Ingredient Id
2301.0
Num Rotatable Bonds
10
Molecular Polar Surface Area
213
Fda Maximum Daily Dose (Fdamdd)
0.0060.0130.015
Quantitative Estimate Of Drug Likeness（Qed）
0.1900.251