ITCMDBv1
IngredientID 14469

Cimigenoside

C35H56O9

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14469
Core Entity Id
19248
Source Entity Count
1
Preferred Name
Cimigenoside
Name En
Pubchem Id
16088242
Smiles Canonical
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]3([H])[C@]4(O[C@@]([H])([C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])O4)C([H])([H])C3([H])[H])[C@]5([H] )O[H])[C@@]56C([H])([H])[H])[C@@]6([H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O8
Molecular Formula
C35H56O9
Molecular Weight
620.8240
Inchikey
BTPYUWOBZFGKAI-XYGBCAHESA-N
Inchi
InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O
Cas Id
27994-11-2
Ob Score
17.7726
Mol Logp
3.1214
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.3010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cimigenol-3-O-B-D-Xylopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cimigenol-3-o-b-d-xylopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cimigenol-3-o-b-d-xylopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cimigenoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cimigenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cimigenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cimigenol-3-O-B-D-xylopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cimigenol-3-O-B-D-xylopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
野升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kamchatka Bugbane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1CW26VCP4H
Role
alias
Source
HERB_v2
Preferred
No
Name
1CW26VCP4H
Role
alias
Source
itcmdb_public
Preferred
No
Name
27994-11-2
Role
alias
Source
HERB_v2
Preferred
No
Name
27994-11-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70246
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70246
Role
alias
Source
HERB_v2
Preferred
No
Name
CIMICIFUGOL XYLOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CIMICIFUGOL XYLOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimigenol xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimigenol xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimigenoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimigenoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimigenoside xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimigenoside xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimigoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimigoside
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID0033334
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID0033334
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1CW26VCP4H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1CW26VCP4H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimigenol Xyloside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
cimigenol xyloside
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Cimigenol-3-O-B-D-Xylopyranoside野升麻YE SHENG MAKamchatka Bugbane1CW26VCP4H27994-11-2CHEBI:70246CIMICIFUGOL XYLOSIDECimigenol xylosideCimigenoside xylosideCimigosideDTXSID0033334UNII-1CW26VCP4H

Cross References

Trusted external identifiers retained for this final record.

Cas
27994-11-2
Herb
HBIN020588HBIN020595HBIN020590HBIN020594
Tcmid
24184246733661
Tcmsp
MOL012060
Sym Map
SMIT12872SMIT18548SMIT18674
Tcm Id
2210156895698
Pub Chem
16088242
Tcmbank
TCMBANKIN017563TCMBANKIN052372TCMBANKIN060436
Etcm Ingredient
cimigenol-3-O-B-D-xylopyranoside
Itcmdb Generated
ITX-INGREDIENT-242C6829F37BITX-INGREDIENT-F97B014D3F27

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
Mol Wt
620.8240000000003
Cas Id
27994-11-2
Smiles
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]3([H])[C@]4(O[C@@]([H])([C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])O4)C([H])([H])C3([H])[H])[C@]5([H] )O[H])[C@@]56C([H])([H])[H])[C@@]6([H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]8([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O8
Mol Log P
3.121400000000003
Version
v1,v2
In Ch Ikey
BTPYUWOBZFGKAI-XYGBCAHESA-N
Ob Score
17.7725617.7725604517.773
Suppress
0
Tcm Name
野升麻
Tcm Name2
YE SHENG MA
Mol2 Path
/TCM_database/2003_3d_all/1411.mol2
Reference
6
Num Hdonors
5
Tcm Name En
Kamchatka Bugbane
Drug Likeness
0.301
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(C)(C)O
Molecule Weight
620.91
Canonical Smiles
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O
Herb Alias Names
Cimigenoside27994-11-2Cimigenol xylosideCimigosideCimigenoside xylosideCIMICIFUGOL XYLOSIDEUNII-1CW26VCP4H1CW26VCP4HDTXSID0033334CHEBI:70246
Molecular Weight
620.390
Molecular Weight
620.81
Molecular Formula
C35H56O9
Molecular Formula
C34H54O9C35H56O9
Molecular Formula
C35H56O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.926
Quantitative Estimate Of Drug Likeness（Qed）
0.301