ITCMDBv1
IngredientID 8002

(6s,9r)-roseoside

C19H30O8

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 2Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8002
Core Entity Id
12068
Source Entity Count
1
Preferred Name
(6s,9r)-roseoside
Name En
Pubchem Id
9930064
Smiles Canonical
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Molecular Formula
C19H30O8
Molecular Weight
386.4410
Inchikey
SWYRVCGNMNAFEK-MHXFFUGFSA-N
Inchi
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1
Isomeric Smiles
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
Cas Id
Ob Score
Mol Logp
-0.5760
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.3960
Polar Surface Area
137.0000
Molecular Volume
263.0000
Alogp
0.0000

Names

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

Name
(6S,9R)-Roseoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6S,9R)-Roseoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6s,9r)-roseoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6s,9r)-roseoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
硫球蛇根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU QIU SHE GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liukiu Ophiorrhiza*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9R)-6-Hydroxy-3-oxo-alpha-ionol 9-o-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9R)-6-Hydroxy-3-oxo-alpha-ionol 9-o-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
54835-70-0
Role
alias
Source
HERB_v2
Preferred
No
Name
54835-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BOE4GN3B64
Role
alias
Source
itcmdb_public
Preferred
No
Name
BOE4GN3B64
Role
alias
Source
HERB_v2
Preferred
No
Name
Blumenyl A beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blumenyl A beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Roseoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Roseoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roseoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roseoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-BOE4GN3B64
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-BOE4GN3B64
Role
alias
Source
HERB_v2
Preferred
No
Name
Vomifoliol 9-o-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Vomifoliol 9-o-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
无刺枣;长春花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU CI ZAO;CHANG CHUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spineless Common jujube;Madagascar Periwinkle
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

硫球蛇根草LIU QIU SHE GEN CAOLiukiu Ophiorrhiza*(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one(6S,9R)-6-Hydroxy-3-oxo-alpha-ionol 9-o-beta-D-glucopyranoside54835-70-0BOE4GN3B64Blumenyl A beta-D-glucopyranosideRoseosideRoseoside AUNII-BOE4GN3B64Vomifoliol 9-o-beta-D-glucopyranoside无刺枣;长春花WU CI ZAO;CHANG CHUN HUASpineless Common jujube;Madagascar Periwinkle

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012812HBIN042420
Npass
NPC169468
Tcmid
1890331922363724108042819
Sym Map
SMIT17495SMIT26532
Pub Chem
9930064
Tcmbank
TCMBANKIN038388TCMBANKIN057125TCMBANKIN059885
Etcm Ingredient
Roseoside
Itcmdb Generated
ITX-INGREDIENT-7E29D2374E00ITX-INGREDIENT-2F7E77311B77ITX-INGREDIENT-8B43E27F21C1ITX-INGREDIENT-8FFD0B874DCD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1
Mol Wt
386.4410000000001
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@](O[H])(\C([H])=C([H])\[C@@](O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])([H])C([H])([H])[H])C(C([H])([H])[H]) =C([H])C1=O
37 Flag
37
C Count
19
Mol Log P
-0.5759999999999996
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SWYRVCGNMNAFEK-MHXFFUGFSA-N
Suppress
0
Tcm Name
硫球蛇根草
Tcm Name2
LIU QIU SHE GEN CAO
Mol2 Path
/TCM_database/2007_3d_all/18918.mol2
Reference
2,660, 1521, 2589, 3061, 3507, 4527, 4723
Num Hdonors
5
Tcm Name En
Liukiu Ophiorrhiza*
Num H Donors
5
Drug Likeness
0.396
Num Hacceptors
8
Isomeric Smiles
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
Num H Acceptors
8
Canonical Smiles
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Herb Alias Names
Roseoside54835-70-0Roseoside ABOE4GN3B64UNII-BOE4GN3B64(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-oneBlumenyl A beta-D-glucopyranosideVomifoliol 9-o-beta-D-glucopyranoside(6S,9R)-6-Hydroxy-3-oxo-alpha-ionol 9-o-beta-D-glucopyranoside
Molecular Weight
386.190
Molecular Volume
263
Molecular Weight
386
Molecular Formula
C19H30O8
Molecular Formula
C19H30O8
Molecular Formula
C19H30O8
Num Rotatable Bonds
5
Num Rotatable Bonds
5
Molecular Polar Surface Area
137
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.396