3-O-(Rhaa1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3beta-ol
PubChem CID: 52931449
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| Compound Synonyms | LMST01080053, 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3beta-ol |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,5R)-2-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C46H76O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDHFVSYQLJAAAR-FGRIONLZSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -4.274 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.71 |
| Compound Name | 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.513 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.513 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 885.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.946507600000002 |
| Inchi | InChI=1S/C46H76O16/c1-8-27-30(62-46(7)16-11-21(2)20-55-46)18-29-26-10-9-24-17-25(12-14-44(24,5)28(26)13-15-45(27,29)6)58-43-40(61-42-37(53)35(51)33(49)23(4)57-42)38(54)39(31(19-47)59-43)60-41-36(52)34(50)32(48)22(3)56-41/h9,21-23,25-43,47-54H,8,10-20H2,1-7H3/t21-,22?,23?,25+,26-,27+,28+,29+,30+,31?,32+,33+,34?,35?,36+,37+,38+,39-,40?,41+,42+,43-,44+,45-,46+/m1/s1 |
| Smiles | CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)O[C@]8(CC[C@H](CO8)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Gracillima (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Dioscorea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Dioscorea Tokoro (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Polygonatum Zanlanscianense (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients