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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10462
- Core Entity Id
- 14789
- Source Entity Count
- 1
- Preferred Name
- Alpha-spinasteryl glucoside
- Name En
- Pubchem Id
- 12960505
- Smiles Canonical
- CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
- Molecular Formula
- C35H58O6
- Molecular Weight
- 574.8430
- Inchikey
- ITYGLICZKGWOPA-FDZHQVDOSA-N
- Inchi
- InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
- Isomeric Smiles
- CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
- Cas Id
- 1745-36-4
- Ob Score
- 21.1958
- Mol Logp
- 5.6250
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-Ethyl-6-Methylhept-3-En-2-Yl]-10,13-Dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Spinasteryl-?-D-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-Ethyl-6-Methylhept-3-En-2-Yl]-10,13-Dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r,4s,5s,6r)-2-[[(3s,5s,9r,10s,13r,14r,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r,4s,5s,6r)-2-[[(3s,5s,9r,10s,13r,14r,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-Spinasteryl-Β-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-spinasteryl glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-spinasteryl glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-spinasteryl-?-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-spinasteryl-?-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-spinasteryl-β-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
1745-36-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1745-36-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948466
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948466
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018249
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018249
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701292918
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701292918
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10483
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10483
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1936
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1936
Role
alias
Source
HERB_v2
Preferred
No
Name
Spinasterol 3-O-I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spinasterol 3-O-I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Spinasteryl glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Spinasteryl glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Spinasterol glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Spinasterol glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-Ethyl-6-Methylhept-3-En-2-Yl]-10,13-Dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-TriolAlpha-Spinasteryl-?-D-GlucosideAlpha-Spinasteryl-Β-D-Glucoside(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol1745-36-4AKOS032948466CS-0018249DTXSID701292918FS-10483HY-N1936Spinasterol 3-O-I(2)-D-glucopyranosideSpinasteryl glucosidealpha-Spinasterol glucoside
Cross References
Trusted external identifiers retained for this final record.
Cas
1745-36-4
Herb
HBIN006438HBIN015684HBIN015686HBIN015687HBIN015688
Npass
NPC74901
Tcmid
24524
Tcmsp
MOL004652MOL004719
Sym Map
SMIT06537SMIT06583SMIT18641SMIT19587SMIT22299
Tcm Id
195162151768736875
Pub Chem
12960505
Tcmbank
TCMBANKIN018638TCMBANKIN025955TCMBANKIN060677
Etcm Ingredient
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Itcmdb Generated
ITX-INGREDIENT-322833455640ITX-INGREDIENT-44CC222C8E0DITX-INGREDIENT-9D1C82110F86
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
Mol Wt
574.8430000000002
Cas Id
1745-36-4
Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Mol Log P
5.625000000000009
Version
v1,v2v2
In Ch Ikey
ITYGLICZKGWOPA-FDZHQVDOSA-N
Ob Score
21.19580921.1958091321.19621.305415
Suppress
0
Num Hdonors
4
Drug Likeness
0.281
Num Hacceptors
6
Isomeric Smiles
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
Molecule Weight
574.93
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Herb Alias Names
alpha-Spinasterol glucoside1745-36-4Spinasteryl glucosideDTXSID701292918HY-N1936AKOS032948466Spinasterol 3-O-I(2)-D-glucopyranosideFS-10483CS-0018249
Molecular Weight
574.420
Molecular Weight
574.83
Molecular Formula
C35H58O6
Molecular Formula
C35H58O6
Molecular Formula
C35H58O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.212
Quantitative Estimate Of Drug Likeness（Qed）
0.281