IngredientID 2759
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8,
C41H66O14
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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2759
- Core Entity Id
- 6255
- Source Entity Count
- 1
- Preferred Name
- [(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8,
- Name En
- Pubchem Id
- 21635823
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C41H66O14
- Molecular Weight
- 782.9650
- Inchikey
- JEUZHXDEBVXESF-SMFLOBOHSA-N
- Inchi
- InChI=1S/C41H66O14/c1-19-9-12-41(36(51)55-35-32(50)30(48)29(47)24(16-42)53-35)14-13-39(5)21(27(41)20(19)2)7-8-26-37(3)15-22(44)33(54-34-31(49)28(46)23(45)17-52-34)38(4,18-43)25(37)10-11-40(26,39)6/h7,19-20,22-35,42-50H,8-18H2,1-6H3/t19-,20+,22-,23+,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40-,41+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- 45.4200
- Mol Logp
- 0.7545
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl] (1S,2R,4As,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Bs)-11-Hydroxy-9-(Hydroxymethyl)-1,2,6A,6B,9,12A-Hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-2,3,4,5,6,6A,7,8,
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8,
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8,
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14bs)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8,
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid [(2S,3R,4
Role
alias
Source
TCMBank
Preferred
No
Name
243635-62-3
Role
alias
Source
HERB_v2
Preferred
No
Name
243635-62-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501236
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501236
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ilekudinoside C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ilekudinoside C
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15377578
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15377578
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tet
Role
alias
Source
TCMBank
Preferred
No
Name
ilekudinoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid [(2S,3R,4243635-62-3CHEMBL501236Ilekudinoside CSCHEMBL15377578[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tet
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006679HBIN030003
Npass
NPC179434
Tcmid
10971
Tcmsp
MOL006533
Sym Map
SMIT08137
Pub Chem
21635823
Tcmbank
TCMBANKIN009020TCMBANKIN050384
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H66O14/c1-19-9-12-41(36(51)55-35-32(50)30(48)29(47)24(16-42)53-35)14-13-39(5)21(27(41)20(19)2)7-8-26-37(3)15-22(44)33(54-34-31(49)28(46)23(45)17-52-34)38(4,18-43)25(37)10-11-40(26,39)6/h7,19-20,22-35,42-50H,8-18H2,1-6H3/t19-,20+,22-,23+,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40-,41+/m1/s1
Mol Wt
782.9650000000004
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
0.7545000000000031
Version
v1,v2
In Ch Ikey
JEUZHXDEBVXESF-SMFLOBOHSA-N
Ob Score
45.4245.420345.42030017
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/10973.mol2
Reference
5504
Num Hdonors
9
Drug Likeness
0.103
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Molecule Weight
783.07
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
Ilekudinoside C((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylateCHEMBL501236SCHEMBL15377578243635-62-3
Molecular Weight
783.07
Molecular Formula
C41H66O14
Molecular Formula
C41H66O14
Num Rotatable Bonds
6