ITCMDBv1
IngredientID 28487

Olitoriside

C35H52O14

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Herb: 11Ingredient: 1Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28487
Core Entity Id
34849
Source Entity Count
1
Preferred Name
Olitoriside
Name En
Pubchem Id
139291929
Smiles Canonical
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula
C35H52O14
Molecular Weight
696.7870
Inchikey
KQBVSIZPUWODNU-ZJJDAITPSA-N
Inchi
InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
Ob Score
65.4546
Mol Logp
-0.3966
Num H Donors
7
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Olitoriside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Olitoriside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Olitoriside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Olitoriside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Olitoriside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,5beta)-3-((2,6-Dideoxy-4 O-beta-D -glucopyranosyl-beta-D -xylo-hexopyranosyl)oxy)-5,14-dihydroxy-1 9-oxocard-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,5beta)-3-[(2,6-dideoxy-4--O-beta-D-glucopyranosyl-beta-D-xylo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(3|A,5|A)-3-{[2,6-dideoxy-4-o-(|A-d-glucopyranosyl)-|A-d-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
13289-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
13289-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
A)-3-{[2,6-dideoxy-4-o-(
Role
alias
Source
HERB_v2
Preferred
No
Name
A,5
Role
alias
Source
HERB_v2
Preferred
No
Name
A-d-glucopyranosyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
A-d-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70275925
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70275925
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 236-304-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 236-304-7
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00122939
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00122939
Role
alias
Source
HERB_v2
Preferred
No
Name
olitoriside
Role
alias
Source
TCMBank
Preferred
No
Name
Erysimoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
erysimoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7082-34-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63514
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 230-381-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erizimoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoglucoerysimoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
O8CV79Z4ZL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strophanthidine digilanobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-O8CV79Z4ZL
Role
alias
Source
HERB_v2
Preferred
No
Name
strophanthidin digilanobioside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde(3beta,5beta)-3-((2,6-Dideoxy-4 O-beta-D -glucopyranosyl-beta-D -xylo-hexopyranosyl)oxy)-5,14-dihydroxy-1 9-oxocard-20(22)-enolide(3beta,5beta)-3-[(2,6-dideoxy-4--O-beta-D-glucopyranosyl-beta-D-xylo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide(3|A,5|A)-3-{[2,6-dideoxy-4-o-(|A-d-glucopyranosyl)-|A-d-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide13289-20-8A)-3-{[2,6-dideoxy-4-o-(A,5A-d-glucopyranosyl)-A-d-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolideDTXSID70275925EINECS 236-304-7NS00122939Erysimoside7082-34-0CHEBI:63514EINECS 230-381-0ErizimosideNeoglucoerysimosideO8CV79Z4ZLStrophanthidine digilanobiosideUNII-O8CV79Z4ZLstrophanthidin digilanobioside

Cross References

Trusted external identifiers retained for this final record.

Cas
7082-34-0
Herb
HBIN038068HBIN025665
Npass
NPC182502
Tcmid
160747319
Tcmsp
MOL005211MOL003907
Sym Map
SMIT07003SMIT05909
Tcm Id
204652091234822348310560225594535
Pub Chem
13929192935870499434812308885
Tcmbank
TCMBANKIN026759TCMBANKIN028418
Etcm Ingredient
OlitorisideErysimoside
Itcmdb Generated
ITX-INGREDIENT-F28A1B2F9A5DITX-INGREDIENT-D543F817453A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1
Mol Wt
696.7870000000006
Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
-0.3965999999999963
Version
v1,v2
In Ch Ikey
KQBVSIZPUWODNU-ZJJDAITPSA-N
Ob Score
65.454573965.45457465.455
Suppress
0
Num Hdonors
7
Drug Likeness
0.102
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Molecule Weight
696.87
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
13289-20-8(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeEINECS 236-304-7(3|A,5|A)-3-{[2,6-dideoxy-4-o-(|A-d-glucopyranosyl)-|A-d-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolideDTXSID70275925(3beta,5beta)-3-[(2,6-dideoxy-4--O-beta-D-glucopyranosyl-beta-D-xylo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolideNS00122939(3beta,5beta)-3-((2,6-Dideoxy-4 O-beta-D -glucopyranosyl-beta-D -xylo-hexopyranosyl)oxy)-5,14-dihydroxy-1 9-oxocard-20(22)-enolide
Molecular Weight
696.340
Molecular Weight
696.8 g/mol
Molecular Formula
C35H52O14
Molecular Formula
C35H52O14
Molecular Formula
C35H52O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.144