IngredientID 1179
(25s)-spirost-5-en-3beta-yl o-beta-d-glucopyranosyl-(1→4)-o-alpha-l-rhamnopyranosyl-(1→3)-beta-d-glucopyranoside
C45H72O17
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1179
- Core Entity Id
- 4504
- Source Entity Count
- 1
- Preferred Name
- (25s)-spirost-5-en-3beta-yl o-beta-d-glucopyranosyl-(1→4)-o-alpha-l-rhamnopyranosyl-(1→3)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 101204873
- 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)O)C)C)C)OC1
- Molecular Formula
- C45H72O17
- Molecular Weight
- 885.0540
- Inchikey
- JRSYFSURFOUZDO-REOADKOYSA-N
- Inchi
- InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-37(54)39(32(49)29(17-47)59-42)61-40-36(53)34(51)38(21(3)56-40)60-41-35(52)33(50)31(48)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43-,44-,45+/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)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 0.2141
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1480
- 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-beta-d-glucopyranosyl-(1→4)-o-alpha-l-rhamnopyranosyl-(1→3)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25s)-spirost-5-en-3beta-yl o-beta-d-glucopyranosyl-(1→4)-o-alpha-l-rhamnopyranosyl-(1→3)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004805
Npass
NPC200566
Tcmid
20205
Pub Chem
101204873
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-37(54)39(32(49)29(17-47)59-42)61-40-36(53)34(51)38(21(3)56-40)60-41-35(52)33(50)31(48)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43-,44-,45+/m0/s1
Mol Wt
885.0540000000005
Mol Log P
0.2141000000000057
In Ch Ikey
JRSYFSURFOUZDO-REOADKOYSA-N
Num Hdonors
9
Drug Likeness
0.148
Num Hacceptors
17
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)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)O)C)C)C)OC1
Molecular Formula
C45H72O17
Num Rotatable Bonds
8