ITCMDBv1
IngredientID 31737

Reptoside

C17H26O10

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Herb: 7Ingredient: 1Target: 9Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31737
Core Entity Id
38465
Source Entity Count
1
Preferred Name
Reptoside
Name En
Pubchem Id
44584096
Smiles Canonical
CC(=O)OC1(CCC2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C
Molecular Formula
C17H26O10
Molecular Weight
390.3850
Inchikey
BZSUBLJAJWNODC-JKWMHSRGSA-N
Inchi
InChI=1S/C17H26O10/c1-8(19)27-16(2)3-4-17(23)5-6-24-15(13(16)17)26-14-12(22)11(21)10(20)9(7-18)25-14/h5-6,9-15,18,20-23H,3-4,7H2,1-2H3/t9-,10-,11+,12-,13-,14+,15+,16+,17+/m1/s1
Isomeric Smiles
CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
Cas Id
53839-03-5
Ob Score
118.8690
Mol Logp
-1.8642
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Reptoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Reptoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Reptoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Reptoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Reptoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Reptoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Reptoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Reptoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Reptoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
reptoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
reptoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta(c)pyran-7-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4AR,7S,7as)-4a-hydroxy-7-methyl-1-(((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-7-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4AR,7S,7as)-4a-hydroxy-7-methyl-1-(((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-7-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
53839-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
53839-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518538
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518538
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL518538
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL518538
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77406
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77406
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-W750451
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-W750451
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-10175
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-10175
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
reptoside
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Reptoside_Qt杜仲DU ZHONGEucommia((1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta(c)pyran-7-yl) acetate(1S,4AR,7S,7as)-4a-hydroxy-7-methyl-1-(((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-7-yl acetic acid53839-03-5CHEMBL518538DA-77406HY-W750451TS-10175[(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
53839-03-5
Herb
HBIN042088HBIN042089
Npass
NPC93190
Tcmid
18613
Tcmsp
MOL007769MOL007770
Sym Map
SMIT00714SMIT09145
Pub Chem
44584096
Tcmbank
TCMBANKIN006143TCMBANKIN039593
Etcm Ingredient
reptoside
Itcmdb Generated
ITX-INGREDIENT-6B063B3F91E0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H26O10/c1-8(19)27-16(2)3-4-17(23)5-6-24-15(13(16)17)26-14-12(22)11(21)10(20)9(7-18)25-14/h5-6,9-15,18,20-23H,3-4,7H2,1-2H3/t9-,10-,11+,12-,13-,14+,15+,16+,17+/m1/s1
Mol Wt
390.3850000000002
Cas Id
53839-03-5
Mol Log P
-1.864199999999998
Version
v1,v2
In Ch Ikey
BZSUBLJAJWNODC-JKWMHSRGSA-N
Ob Score
118.869118.8693807118.8693814.2858009824.2858014.286
Suppress
0
Tcm Name
杜仲
Tcm Name2
DU ZHONG
Mol2 Path
/TCM_database/2007_3d_all/18628.mol2
Reference
660
Num Hdonors
5
Tcm Name En
Eucommia
Drug Likeness
0.345
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
Molecule Weight
228.27390.43
Canonical Smiles
CC(=O)OC1(CCC2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C
Herb Alias Names
53839-03-5[(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate((1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta(c)pyran-7-yl) acetate(1S,4AR,7S,7as)-4a-hydroxy-7-methyl-1-(((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-7-yl acetic acid(1S,4AR,7S,7as)-4a-hydroxy-7-methyl-1-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-7-yl acetic acidCHEMBL518538HY-W750451DA-77406TS-10175
Molecular Weight
390.150
Molecular Weight
390.38
Molecule Formula
C17H26O10
Molecular Formula
C17H26O10
Molecular Formula
C17H26O10
Molecular Formula
C17H26O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.110
Quantitative Estimate Of Drug Likeness（Qed）
0.345