Peninsularinone
PubChem CID: 385564
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| Compound Synonyms | NSC-676836, Peninsularinone, 160791-11-7, NSC676836, (-)-Peninsularinone, CHEMBL553342, DTXSID90327677, NCI60_027283, Picras-3-ene-2, 11,20-epoxy-15-[[(3S)-3-ethyl- 3-hydroxy-4-methyl-1-oxopentyl]oxy]-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.,15.beta.)- |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYFUPACSPMCQHM-IAXDHZOFSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.22 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.126 |
| Compound Name | Peninsularinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4136316000000018 |
| Inchi | InChI=1S/C28H40O10/c1-7-26(34,12(2)3)10-18(30)38-20-19-14(5)21(31)28(35)24-25(6)15(13(4)8-16(29)22(25)32)9-17(37-23(20)33)27(19,24)11-36-28/h8,12,14-15,17,19-22,24,31-32,34-35H,7,9-11H2,1-6H3/t14-,15+,17-,19-,20-,21-,22-,24-,25-,26+,27+,28+/m1/s1 |
| Smiles | CC[C@](CC(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)(C(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Kiuschiuensis (Plant) Rel Props:Source_db:cmaup_ingredients