ITCMDBv1
IngredientID 22048

Ilexoside ii

C47H76O18

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22048
Core Entity Id
27690
Source Entity Count
1
Preferred Name
Ilexoside ii
Name En
Pubchem Id
21635825
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
Molecular Formula
C47H76O18
Molecular Weight
929.1070
Inchikey
RJERVICEUNVSDW-XYXWIYQXSA-N
Inchi
InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-40-34(56)32(54)30(52)25(19-49)62-40)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-38-35(57)36(23(50)20-60-38)64-39-33(55)31(53)29(51)24(18-48)61-39/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39+,40+,43+,44-,45-,46-,47+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Cas Id
Ob Score
1.9719
Mol Logp
-0.2496
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
8
Drug Likeness
0.0850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ilexoside Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilexoside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ilexoside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl] (1R,2R,4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-[(2S,3R,4S,5S)-3,5-Dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-1-H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,10s,12ar,14bs)-10-[(2s,3r,4s,5s)-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1r,2r,4as,6ar,6as,6br,8ar,10s,12ar,14bs)-10-[(2s,3r,4s,5s)-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ilexoside ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ilexoside ii
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetrade
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14
Role
alias
Source
TCMBank
Preferred
No
Name
243635-66-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
243635-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1712471
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1712471
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503930
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503930
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2225F18
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2225F18
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ilekudinoside E
Role
alias
Source
HERB_v2
Preferred
No
Name
Ilekudinoside E
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473100
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473100
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001397202
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001397202
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamet
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptameth
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl] (1R,2R,4As,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-10-[(2S,3R,4S,5S)-3,5-Dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-1-H((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetrade(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14243635-66-7CHEMBL1712471CHEMBL503930HMS2225F18Ilekudinoside EMLS002473100SMR001397202[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamet[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptameth

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006677HBIN030022
Npass
NPC58448
Tcmid
1097318522
Tcmsp
MOL006537MOL007258
Sym Map
SMIT08141SMIT08727
Pub Chem
2163582544201980
Tcmbank
TCMBANKIN005437TCMBANKIN006435
Etcm Ingredient
ilexoside ii
Itcmdb Generated
ITX-INGREDIENT-0BCCC68B7C86

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-40-34(56)32(54)30(52)25(19-49)62-40)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-38-35(57)36(23(50)20-60-38)64-39-33(55)31(53)29(51)24(18-48)61-39/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39+,40+,43+,44-,45-,46-,47+/m1/s1InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-40-34(56)32(54)30(52)25(19-49)62-40)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-38-35(57)36(23(50)20-60-38)64-39-33(55)31(53)29(51)24(18-48)61-39/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23+,24-,25-,26?,27?,28+,29-,30-,31+,32+,33-,34-,35-,36+,37?,38+,39+,40+,43+,44-,45-,46-,47+/m1/s1
Mol Wt
929.1070000000005
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
Mol Log P
-0.2495999999999937
Version
v1,v2
In Ch Ikey
RJERVICEUNVSDW-XYXWIYQXSA-NRJERVICEUNVSDW-YZIKYWQWSA-N
Ob Score
1.9718868921.9718871.9721.9761.9762459821.976246
Suppress
0
Num Hdonors
11
Drug Likeness
0.085
Num Hacceptors
18
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Molecule Weight
929.23
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
Herb Alias Names
Ilekudinoside E((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2S,3R,4S,5S)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateCHEMBL503930243635-66-7
Molecular Weight
928.500
Molecular Weight
929.1 g/mol929.23
Molecular Formula
C47H76O18
Molecular Formula
C47H76O18
Molecular Formula
C47H76O18
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.567
Quantitative Estimate Of Drug Likeness（Qed）
0.085