IngredientID 1177
(25s)-spirost-5-en-3beta-yl o-alpha-l-rhamnopyra-nosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside
C51H82O21
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1177
- Core Entity Id
- 4502
- Source Entity Count
- 1
- Preferred Name
- (25s)-spirost-5-en-3beta-yl o-alpha-l-rhamnopyra-nosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 101204872
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
- Molecular Formula
- C51H82O21
- Molecular Weight
- 1031.1960
- Inchikey
- DSIMBHGLGKGFRL-TWSYMNKQSA-N
- Inchi
- InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21-,22-,23-,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+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -0.9341
- Num H Donors
- 11
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(25s)-spirost-5-en-3beta-yl o-alpha-l-rhamnopyra-nosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(25s)-spirost-5-en-3beta-yl o-alpha-l-rhamnopyra-nosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004802
Npass
NPC102060
Tcmid
2020736723
Pub Chem
101204872
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21-,22-,23-,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+/m0/s1
Mol Wt
1031.196000000001
Mol Log P
-0.9340999999999886
In Ch Ikey
DSIMBHGLGKGFRL-TWSYMNKQSA-N
Num Hdonors
11
Drug Likeness
0.118
Num Hacceptors
21
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
Molecular Formula
C51H82O21
Num Rotatable Bonds
10