ITCMDBv1
IngredientID 20894

Gypenoside xlix

C52H86O21

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20894
Core Entity Id
26407
Source Entity Count
1
Preferred Name
Gypenoside xlix
Name En
Pubchem Id
16007240
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O
Molecular Formula
C52H86O21
Molecular Weight
1047.2390
Inchikey
AFEVCSJFNQWWDF-AZFNEDKCSA-N
Inchi
InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
Cas Id
94987-08-3
Ob Score
11.2260
Mol Logp
-0.7162
Num H Donors
12
Num H Acceptors
21
Num Rotatable Bonds
15
Drug Likeness
0.0550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gypenoside Lii_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside Xlix
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside LII_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside Lii_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside XLIX
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gypenoside XLIX
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypenoside Xlix
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gypenoside lii_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypenoside lii_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gypenoside xlix
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypenoside xlix
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
94987-08-3
Role
alias
Source
HERB_v2
Preferred
No
Name
94987-08-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030573598
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030573598
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270617
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270617
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-270618
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-270618
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside XLIX_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Gypenoside XLIX_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypenoside XLIX_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
GypenosideXLIX
Role
alias
Source
HERB_v2
Preferred
No
Name
GypenosideXLIX
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1990
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1990
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD22124996
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD22124996
Role
alias
Source
itcmdb_public
Preferred
No
Name
gypenoside xlix
Role
alias
Source
TCMBank
Preferred
No
Name
s5151
Role
alias
Source
itcmdb_public
Preferred
No
Name
s5151
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Gypenoside Lii_Qt94987-08-3AKOS030573598CCG-270617CCG-270618Gypenoside XLIX_qtGypenosideXLIXHY-N1990MFCD22124996s5151

Cross References

Trusted external identifiers retained for this final record.

Cas
94987-08-3
Herb
HBIN028621HBIN028677
Npass
NPC103770
Tcmid
25597
Tcmsp
MOL009886MOL009949
Sym Map
SMIT10966SMIT11029
Pub Chem
16007240
Tcmbank
TCMBANKIN017486TCMBANKIN046226
Etcm Ingredient
Gypenoside XLIX
Itcmdb Generated
ITX-INGREDIENT-3191A4FA3DA9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1
Mol Wt
1047.239000000001
Cas Id
94987-08-3
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O
Mol Log P
-0.7161999999999906
Version
v1,v2
In Ch Ikey
AFEVCSJFNQWWDF-AZFNEDKCSA-N
Ob Score
11.22611.2263867611.22638717.73717.7374016317.737402
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/3663.mol2
Reference
2
Num Hdonors
12
Drug Likeness
0.055
Num Hacceptors
21
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
Molecule Weight
1093.41490.8
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O
Herb Alias Names
Gypenoside XLIX_qt
Molecular Weight
1092.570
Molecular Weight
1047.23
Molecular Formula
C53H88O23
Molecular Formula
C52H86O21
Molecular Formula
C52H86O21
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.044