Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33154
- Core Entity Id
- 40044
- Source Entity Count
- 1
- Preferred Name
- Sesamoside
- Name En
- Pubchem Id
- 3082856
- Smiles Canonical
- CC12C3C(OC=C(C3(C(C1O2)O)O)C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C17H24O12
- Molecular Weight
- 420.3670
- Inchikey
- XZVXEPPPQBLGMQ-HISQCTEXSA-N
- Inchi
- InChI=1S/C17H24O12/c1-16-10-15(28-14-9(21)8(20)7(19)6(3-18)27-14)26-4-5(13(23)25-2)17(10,24)11(22)12(16)29-16/h4,6-12,14-15,18-22,24H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12+,14+,15+,16-,17+/m1/s1
- Isomeric Smiles
- C[C@@]12[C@H]3[C@@H](OC=C([C@]3([C@@H]([C@@H]1O2)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- 117479-87-5
- Ob Score
- 101.7818
- Mol Logp
- -3.9046
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1920
- Polar Surface Area
- 188.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sesamoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sesamoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sesamoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sesamoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesamoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sesamoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sesamoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sesamoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sesamoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesamoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
117479-87-5
Role
alias
Source
HERB_v2
Preferred
No
Name
117479-87-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(beta-D-Glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyloxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(beta-D-Glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyloxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-ene-7-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-ene-7-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, (1aR,1bS,2S,5aR,6R,6aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, (1aR,1bS,2S,5aR,6R,6aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q2S45L3ZVB
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q2S45L3ZVB
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
sesamoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Sesamoside_Qt117479-87-52-(beta-D-Glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyloxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-Methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-ene-7-carboxylic acidOxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-Oxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, (1aR,1bS,2S,5aR,6R,6aS)-Q2S45L3ZVBmethyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
117479-87-5
Herb
HBIN043806HBIN043807
Npass
NPC62621
Tcmid
19767
Tcmsp
MOL009836MOL009837
Sym Map
SMIT10918SMIT10919SMIT17683
Tcm Id
1013
Pub Chem
3082856
Tcmbank
TCMBANKIN017339TCMBANKIN025589
Etcm Ingredient
Sesamoside
Itcmdb Generated
ITX-INGREDIENT-BE7C79118A58
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H24O12/c1-16-10-15(28-14-9(21)8(20)7(19)6(3-18)27-14)26-4-5(13(23)25-2)17(10,24)11(22)12(16)29-16/h4,6-12,14-15,18-22,24H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12+,14+,15+,16-,17+/m1/s1
Mol Wt
420.3670000000001
Cas Id
117479-87-5
Smiles
CC12C3C(OC=C(C3(C(C1O2)O)O)C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-3.904599999999995
Version
v1,v2
In Ch Ikey
XZVXEPPPQBLGMQ-HISQCTEXSA-N
Ob Score
101.78177101.7817702101.78228.44199128.4419913528.442
Suppress
01
Num Hdonors
6
Drug Likeness
0.192
Num Hacceptors
12
Isomeric Smiles
C[C@@]12[C@H]3[C@@H](OC=C([C@]3([C@@H]([C@@H]1O2)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecule Weight
258.25420.41
Canonical Smiles
CC12C3C(OC=C(C3(C(C1O2)O)O)C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
117479-87-5methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylateOxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, (1aR,1bS,2S,5aR,6R,6aS)-2-(beta-D-Glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyloxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-Methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-ene-7-carboxylic acidmethyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-ene-7-carboxylateMethyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-ene-7-carboxylic acidQ2S45L3ZVB
Molecular Weight
420.130
Molecular Weight
420.37
Molecular Formula
C17H24O12
Molecular Formula
C17H24O12
Molecular Formula
C17H24O12
Num Rotatable Bonds
4
Link Ingredient Id
10918.0
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.192