ITCMDBv1
IngredientID 11739

Astragalosideii

C43H70O15

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11739
Core Entity Id
16217
Source Entity Count
1
Preferred Name
Astragalosideii
Name En
Pubchem Id
138114268
Smiles Canonical
CC(=O)OC1C(C(COC1OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O)O
Molecular Formula
C43H70O15
Molecular Weight
827.0180
Inchikey
AYWNHWGQTMCQIV-PENCHUSISA-N
Inchi
InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O
Cas Id
84676-89-1
Ob Score
11.5490
Mol Logp
1.2949
Num H Donors
8
Num H Acceptors
15
Num Rotatable Bonds
8
Drug Likeness
0.1270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Astragalosideii_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Astragaloside II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Astragalosideii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Astragalosideii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astragalosideii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Astragalosideii_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Astragalosideii_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astragalosideii_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
astragalosideII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
astragalosideII_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,6alpha,9beta,16beta,20R,24S)-3-((2-O-acetyl-beta-D-xylopyranosyl)oxy)-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,6alpha,9beta,16beta,20R,24S)-3-((2-O-acetyl-beta-D-xylopyranosyl)oxy)-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
0K5J34DHEN
Role
alias
Source
HERB_v2
Preferred
No
Name
0K5J34DHEN
Role
alias
Source
itcmdb_public
Preferred
No
Name
84676-89-1
Role
alias
Source
HERB_v2
Preferred
No
Name
84676-89-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
91739-01-4
Role
alias
Source
HERB_v2
Preferred
No
Name
91739-01-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astragaloside II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astragaloside II
Role
alias
Source
HERB_v2
Preferred
No
Name
Astragaloside II
Role
alias
Source
TCMBank
Preferred
No
Name
Astragaloside II_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astragaloside II_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
Astragaloside II_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Astrasieversianin VIII
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astrasieversianin VIII
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:91026
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:91026
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-641295
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-641295
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Astragalosideii_QtAstragaloside II(3beta,6alpha,9beta,16beta,20R,24S)-3-((2-O-acetyl-beta-D-xylopyranosyl)oxy)-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside0K5J34DHEN84676-89-191739-01-4Astragaloside II_qtAstrasieversianin VIIICHEBI:91026NSC-641295[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
84676-89-1
Herb
HBIN017226HBIN017228
Tcmid
1937
Tcmsp
MOL000403MOL000404
Sym Map
SMIT03012SMIT03013SMIT14406
Tcm Id
6531
Pub Chem
13811426813996693
Tcmbank
TCMBANKIN011939TCMBANKIN034433
Etcm Ingredient
Astragaloside II
Itcmdb Generated
ITX-INGREDIENT-A21093B3B2CF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1
Mol Wt
827.0180000000004
Cas Id
84676-89-1
Smiles
CC(=O)OC1C(C(COC1OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O)O
Mol Log P
1.294900000000003
Version
v1,v2
In Ch Ikey
AYWNHWGQTMCQIV-PENCHUSISA-N
Ob Score
11.54911.54941511.5494153546.0595828146.05958346.06
Suppress
0
Num Hdonors
8
Drug Likeness
0.127
Num Hacceptors
15
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O
Molecule Weight
664.97827.13
Canonical Smiles
CC(=O)OC1C(C(COC1OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O)O
Herb Alias Names
Astragaloside II84676-89-1Astrasieversianin VIIINSC-6412950K5J34DHENCHEBI:91026[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate91739-01-4(3beta,6alpha,9beta,16beta,20R,24S)-3-((2-O-acetyl-beta-D-xylopyranosyl)oxy)-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside
Molecular Weight
826.470
Molecular Weight
827.01
Molecular Formula
C43H70O15
Molecular Formula
C43H70O15
Molecular Formula
C43H70O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.442
Quantitative Estimate Of Drug Likeness（Qed）
0.127