(2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aS,6aR,6bS,8aS,12aR,14aR,14bR)-6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162875660
Connections displayed (default: 10).
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| Topological Polar Surface Area | 357.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aS,6aR,6bS,8aS,12aR,14aR,14bR)-6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C54H90O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZYOBNWLTWKPCI-IDSAQQACSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -3.152 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.433 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aS,6aR,6bS,8aS,12aR,14aR,14bR)-6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1090.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1090.59 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1091.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.347810399999997 |
| Inchi | InChI=1S/C54H90O22/c1-24-32(59)34(61)37(64)44(69-24)75-42-27(21-56)72-46(39(66)36(42)63)74-41-25(2)70-47(43(40(41)67)76-45-38(65)35(62)33(60)26(20-55)71-45)73-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54(68)30-19-48(3,4)15-17-53(30,23-58)18-16-52(51,54)8/h10,14,24-47,55-68H,9,11-13,15-23H2,1-8H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46-,47-,49+,50-,51-,52-,53+,54+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]([C@]5(C)CO)CC[C@]7([C@@H]6C=C[C@@]8([C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)CO)C)O)C)C)C)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Reflexum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Markhamia Stipulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mollugo Spergula (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Myrsine Capitellata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nicotiana Affinis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Osteospermum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sandersonii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Soluta (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sideritis Trojana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Stenoloba (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Source_db:cmaup_ingredients