ITCMDBv1
IngredientID 1122

(25r)-3beta-[(o-beta-d-xylopyranosyl-(1→3)-beta-d-glucopyranosyl-(1→2)-o-[beta-d-glucopyranos-yl-(1→3)]-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranosyl)oxy]-5alpha-spirostan-12-one

C56H90O28

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1122
Core Entity Id
4440
Source Entity Count
1
Preferred Name
(25r)-3beta-[(o-beta-d-xylopyranosyl-(1→3)-beta-d-glucopyranosyl-(1→2)-o-[beta-d-glucopyranos-yl-(1→3)]-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranosyl)oxy]-5alpha-spirostan-12-one
Name En
Pubchem Id
21591947
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula
C56H90O28
Molecular Weight
1211.3080
Inchikey
RCPYVUKVWWETTI-OXHOQFTGSA-N
Inchi
InChI=1S/C56H90O28/c1-20-7-10-56(74-18-20)21(2)34-28(84-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)75-50-43(71)40(68)45(32(17-60)79-50)80-53-48(47(38(66)31(16-59)78-53)82-49-41(69)35(63)27(61)19-73-49)83-52-44(72)46(37(65)30(15-58)77-52)81-51-42(70)39(67)36(64)29(14-57)76-51/h20-32,34-53,57-61,63-72H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55-,56-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
-5.2671
Num H Donors
15
Num H Acceptors
28
Num Rotatable Bonds
14
Drug Likeness
0.0720
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25r)-3beta-[(o-beta-d-xylopyranosyl-(1→3)-beta-d-glucopyranosyl-(1→2)-o-[beta-d-glucopyranos-yl-(1→3)]-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranosyl)oxy]-5alpha-spirostan-12-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(25r)-3beta-[(o-beta-d-xylopyranosyl-(1→3)-beta-d-glucopyranosyl-(1→2)-o-[beta-d-glucopyranos-yl-(1→3)]-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopyranosyl)oxy]-5alpha-spirostan-12-one
Role
preferred
Source
HERB_v2
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004738
Tcmid
22810
Pub Chem
21591947

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C56H90O28/c1-20-7-10-56(74-18-20)21(2)34-28(84-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)75-50-43(71)40(68)45(32(17-60)79-50)80-53-48(47(38(66)31(16-59)78-53)82-49-41(69)35(63)27(61)19-73-49)83-52-44(72)46(37(65)30(15-58)77-52)81-51-42(70)39(67)36(64)29(14-57)76-51/h20-32,34-53,57-61,63-72H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55-,56-/m1/s1
Mol Wt
1211.308000000001
Mol Log P
-5.267099999999998
In Ch Ikey
RCPYVUKVWWETTI-OXHOQFTGSA-N
Num Hdonors
15
Drug Likeness
0.072
Num Hacceptors
28
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula
C56H90O28
Num Rotatable Bonds
14