ITCMDBv1
IngredientID 14449

Cimicifugoside

C37H54O11

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14449
Core Entity Id
19225
Source Entity Count
1
Preferred Name
Cimicifugoside
Name En
Pubchem Id
102004880
Smiles Canonical
CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
Molecular Formula
C37H54O11
Molecular Weight
674.8280
Inchikey
XUJMHSCMPCZWOV-DMMGXQSLSA-N
Inchi
InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30?,32+,33-,34+,35-,36+,37-/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@]2([C@H]3[C@](O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
Cas Id
66176-93-0
Ob Score
20.1270
Mol Logp
2.9487
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.1980
Polar Surface Area
138.0000
Molecular Volume
446.0000
Alogp
2.0000

Names

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

Name
Cimicifugoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cimicifugoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cimicifugoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cimicifugoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cimicifugoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cimicifugoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cimicifugoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cimicifugoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cimicifugoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cimicifugoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
66176-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
66176-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948614
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-270361
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270361
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,1'S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,1'S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
s5461
Role
alias
Source
itcmdb_public
Preferred
No
Name
s5461
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cimicifugoside_Qt66176-93-0AKOS032948614CCG-270361[(1S,1'S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetates5461

Cross References

Trusted external identifiers retained for this final record.

Cas
66176-93-0
Herb
HBIN020564HBIN020570
Tcmid
3652
Tcmsp
MOL012054MOL012055
Sym Map
SMIT00837SMIT12868
Tcm Id
10421104221042322098
Pub Chem
102004880128327131676164131857115139035030146159445247214553991794419134483256
Tcmbank
TCMBANKIN014411TCMBANKIN045984
Etcm Ingredient
cimicifugoside
Itcmdb Generated
ITX-INGREDIENT-0925294C321B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30?,32+,33-,34+,35-,36+,37-/m1/s1
Mol Wt
674.8280000000005
Cas Id
66176-93-0
Smiles
CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
37 Flag
37
C Count
35
Mol Log P
2.948700000000001
N Count
0
O Count
9
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XUJMHSCMPCZWOV-LAQQPNPASA-N
Ob Score
20.12720.12704420.1270441833.83833.83841433.83841404
Suppress
0
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/升麻/Cimicifuga foetida/structure/cimicifugoside.mol2
Num Hdonors
4
Num H Donors
5
Drug Likeness
0.198
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1C[C@@]2([C@H]3[C@](O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
Molecule Weight
484.74616.87
Num H Acceptors
9
Canonical Smiles
CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
Herb Alias Names
66176-93-0s5461CCG-270361[(1S,1'S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
Molecular Weight
674.370
Molecular Volume
446
Molecular Weight
674.82
Molecule Formula
C37H54O11
Molecular Formula
C37H54O11
Molecular Formula
C37H54O11
Molecular Formula
C37H54O11
Num Rotatable Bonds
3
Num Rotatable Bonds
3
Molecular Polar Surface Area
138
Fda Maximum Daily Dose (Fdamdd)
0.395
Quantitative Estimate Of Drug Likeness（Qed）
0.198