2-[2-[2-[2,4-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID: 11136473
Connections displayed (default: 10).
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| Topological Polar Surface Area | 305.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C38H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LURGPPFQSQJXCY-JRHMCTETSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.689 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.413 |
| Compound Name | 2-[2-[2-[2,4-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-oxoethyl]-6-hydroxy-4-methylphenyl]-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.737669400000003 |
| Inchi | InChI=1S/C38H42O17/c1-12-4-15(8-19(44)24-13(2)6-17(42)27(31(24)48)37-34(51)32(49)29(46)22(10-39)54-37)26(16(41)5-12)21-9-20(45)25-14(3)7-18(43)28(36(25)53-21)38-35(52)33(50)30(47)23(11-40)55-38/h4-7,9,22-23,29-30,32-35,37-43,46-52H,8,10-11H2,1-3H3/t22-,23-,29-,30-,32+,33+,34-,35-,37+,38+/m1/s1 |
| Smiles | CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(O2)C(=C(C=C3C)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CC(=O)C5=C(C(=C(C=C5C)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients