IngredientID 1107
(25r)-2alpha,15beta-dihydroxyspirost-5-en-3beta-ylo-beta-d-glucopyranosyl-(1→3)-o-beta-d-glucopy-ranosyl-(1→2)-o-[beta-d-xylopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopy-ranoside
C56H90O29
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1107
- Core Entity Id
- 4424
- Source Entity Count
- 1
- Preferred Name
- (25r)-2alpha,15beta-dihydroxyspirost-5-en-3beta-ylo-beta-d-glucopyranosyl-(1→3)-o-beta-d-glucopy-ranosyl-(1→2)-o-[beta-d-xylopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopy-ranoside
- Name En
- Pubchem Id
- 101093171
- Smiles Canonical
- CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CC(C(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)O)C)C)O)C)OC1
- Molecular Formula
- C56H90O29
- Molecular Weight
- 1227.3070
- Inchikey
- QNXZSNCVVMAUPA-LGYCMFHSSA-N
- Inchi
- InChI=1S/C56H90O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h5,19-20,22-53,57-73H,6-18H2,1-4H3/t19-,20-,22+,23+,24-,25-,26-,27-,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+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@]2([C@H]([C@@H]3[C@@H](O2)[C@@H]([C@H]4[C@]3(CC[C@@H]5[C@H]4CC=C6[C@]5(C[C@@H]([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)O)C)C)O)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -6.5844
- Num H Donors
- 17
- Num H Acceptors
- 29
- 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)-2-alpha,15-beta-Dihydroxyspirost-5-en-3-beta-yl O--beta-D-glucopyranosyl-(1->3)-O--beta-D-glucopyranosyl-(1->2)-O-[-beta-D-xylopyranosyl-(1->3)]-O--beta-D-glucopyranosyl-(1->4)--beta-D-galactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25r)-2alpha,15beta-dihydroxyspirost-5-en-3beta-ylo-beta-d-glucopyranosyl-(1→3)-o-beta-d-glucopy-ranosyl-(1→2)-o-[beta-d-xylopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopy-ranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25r)-2alpha,15beta-dihydroxyspirost-5-en-3beta-ylo-beta-d-glucopyranosyl-(1→3)-o-beta-d-glucopy-ranosyl-(1→2)-o-[beta-d-xylopyranosyl-(1→3)]-o-beta-d-glucopyranosyl-(1→4)-beta-d-galactopy-ranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(25R)-2-alpha,15-beta-Dihydroxyspirost-5-en-3-beta-yl O--beta-D-glucopyranosyl-(1->3)-O--beta-D-glucopyranosyl-(1->2)-O-[-beta-D-xylopyranosyl-(1->3)]-O--beta-D-glucopyranosyl-(1->4)--beta-D-galactopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004725
Tcmid
6128
Pub Chem
101093171
Etcm Ingredient
(25R)-2-alpha,15-beta-Dihydroxyspirost-5-en-3-beta-yl O--beta-D-glucopyranosyl-(1->3)-O--beta-D-glucopyranosyl-(1->2)-O-[-beta-D-xylopyranosyl-(1->3)]-O--beta-D-glucopyranosyl-(1->4)--beta-D-galactopyranoside
Itcmdb Generated
ITX-INGREDIENT-E6BCB0AC3171
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H90O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h5,19-20,22-53,57-73H,6-18H2,1-4H3/t19-,20-,22+,23+,24-,25-,26-,27-,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+/m0/s1
Mol Wt
1227.307000000001
Mol Log P
-6.584400000000003
In Ch Ikey
QNXZSNCVVMAUPA-LGYCMFHSSA-N
Num Hdonors
17
Drug Likeness
0.072
Num Hacceptors
29
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@@H]3[C@@H](O2)[C@@H]([C@H]4[C@]3(CC[C@@H]5[C@H]4CC=C6[C@]5(C[C@@H]([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)O)C)C)O)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CC(C(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)O)C)C)O)C)OC1
Molecular Weight
1226.560
Molecular Formula
C56H90O29
Molecular Formula
C56H90O29
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.072