ITCMDBv1
IngredientID 11716

Aster saponin b

C67H108O33

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Herb: 1Ingredient: 1Target: 5Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11716
Core Entity Id
16191
Source Entity Count
1
Preferred Name
Aster saponin b
Name En
Pubchem Id
75368809
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Molecular Formula
C67H108O33
Molecular Weight
1441.5680
Inchikey
USYFGIHTVDRWHW-LIDOZGFGSA-N
Inchi
InChI=1S/C67H108O33/c1-26-48(96-55-46(82)49(32(72)22-89-55)97-54-44(80)39(75)30(70)20-88-54)50(98-59-52(84)66(86,24-68)25-92-59)47(83)57(93-26)99-51-40(76)31(71)21-90-58(51)100-60(85)67-16-15-61(2,3)17-28(67)27-9-10-35-63(6)13-12-37(62(4,5)34(63)11-14-64(35,7)65(27,8)18-36(67)73)95-56-45(81)42(78)41(77)33(94-56)23-91-53-43(79)38(74)29(69)19-87-53/h9,26,28-59,68-84,86H,10-25H2,1-8H3/t26-,28-,29-,30+,31+,32-,33+,34?,35?,36+,37-,38-,39-,40-,41+,42-,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-,59-,63-,64+,65+,66+,67+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]7(CC[C@@H](C(C7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Cas Id
Ob Score
7.5629
Mol Logp
-5.3672
Num H Donors
18
Num H Acceptors
33
Num Rotatable Bonds
16
Drug Likeness
0.0390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Aster Saponin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aster Saponin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aster saponin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aster saponin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aster saponin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
aster saponin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
125127-15-3
Role
alias
Source
HERB_v2
Preferred
No
Name
125127-15-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astersaponin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Astersaponin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385743-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385743-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385743-01_C67H108O33_beta-D-Xylopyranose, O-beta-D-xylopyranosyl-(1->3)-O-alpha-L-arabinopyranosyl-(1->4)-O-6-deoxy-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi,16alpha)-3-[(6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385743-01_C67H108O33_beta-D-Xylopyranose, O-beta-D-xylopyranosyl-(1->3)-O-alpha-L-arabinopyranosyl-(1->4)-O-6-deoxy-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi,16alpha)-3-[(6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25964856
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25964856
Role
alias
Source
itcmdb_public
Preferred
No
Name
aster saponin B_qt
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

125127-15-3Astersaponin BNCGC00385743-01NCGC00385743-01_C67H108O33_beta-D-Xylopyranose, O-beta-D-xylopyranosyl-(1->3)-O-alpha-L-arabinopyranosyl-(1->4)-O-6-deoxy-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi,16alpha)-3-[(6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]-SCHEMBL25964856aster saponin B_qt

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017191
Tcmsp
MOL010442
Sym Map
SMIT11493
Pub Chem
75368809
Tcmbank
TCMBANKIN014550
Etcm Ingredient
aster saponin B
Itcmdb Generated
ITX-INGREDIENT-D84ED492C098

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C67H108O33/c1-26-48(96-55-46(82)49(32(72)22-89-55)97-54-44(80)39(75)30(70)20-88-54)50(98-59-52(84)66(86,24-68)25-92-59)47(83)57(93-26)99-51-40(76)31(71)21-90-58(51)100-60(85)67-16-15-61(2,3)17-28(67)27-9-10-35-63(6)13-12-37(62(4,5)34(63)11-14-64(35,7)65(27,8)18-36(67)73)95-56-45(81)42(78)41(77)33(94-56)23-91-53-43(79)38(74)29(69)19-87-53/h9,26,28-59,68-84,86H,10-25H2,1-8H3/t26-,28-,29-,30+,31+,32-,33+,34?,35?,36+,37-,38-,39-,40-,41+,42-,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-,59-,63-,64+,65+,66+,67+/m0/s1
Mol Wt
1441.568000000002
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Mol Log P
-5.367200000000001
Version
v1,v2
In Ch Ikey
USYFGIHTVDRWHW-LIDOZGFGSA-N
Ob Score
7.5628937667.5628947.563
Suppress
0
Num Hdonors
18
Drug Likeness
0.039
Num Hacceptors
33
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]7(CC[C@@H](C(C7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Molecule Weight
1441.75
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
Herb Alias Names
Astersaponin B125127-15-3SCHEMBL25964856NCGC00385743-01NCGC00385743-01_C67H108O33_beta-D-Xylopyranose, O-beta-D-xylopyranosyl-(1->3)-O-alpha-L-arabinopyranosyl-(1->4)-O-6-deoxy-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,5xi,9xi,16alpha)-3-[(6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy]-16-hydroxy-28-oxoolean-12-en-28-yl]-
Molecular Weight
1440.680
Molecular Weight
1441.6 g/mol
Molecular Formula
C67H108O33
Molecular Formula
C67H108O33
Molecular Formula
C67H108O33
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.039