3-[(1R,2R,3S)-2-[2-[(1R,4aR,6S,8aS)-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-3-hydroxy-2-methylcyclopentyl]-2H-furan-5-one
PubChem CID: 101324843
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCCC2CCC2C(C)CCC3CC(CC4CCCCC4)CCC32)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CCC=O)[C@@H]6CC[C@@]C)[C@@H]O)CC[C@@H]5C=CC=O)OC5)))))))))))))))))C))))))O[C@@H][C@@H]6O))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(C2CCCC2CCC2C(O)CCC3CC(OC4CCCCO4)CCC32)CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 3-[(1R,2R,3S)-2-[2-[(1R,4aR,6S,8aS)-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-3-hydroxy-2-methylcyclopentyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O8 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCCC2CCC2C(=O)CCC3CC(OC4CCCCO4)CCC32)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUTOHRFWBGRRJP-HKOCHUGDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.42 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.708 |
| Synonyms | 14-seco-cardenolide, neriaside |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OC1, CO, COC, C[C@H](OC)OC |
| Compound Name | 3-[(1R,2R,3S)-2-[2-[(1R,4aR,6S,8aS)-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-3-hydroxy-2-methylcyclopentyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.242878000000003 |
| Inchi | InChI=1S/C30H46O8/c1-17-28(34)24(35-4)15-27(37-17)38-20-9-11-29(2)19(14-20)5-7-23(31)22(29)10-12-30(3)21(6-8-25(30)32)18-13-26(33)36-16-18/h13,17,19-22,24-25,27-28,32,34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,24-,25+,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC(=O)[C@@H]3CC[C@@]4([C@H](CC[C@@H]4O)C5=CC(=O)OC5)C)C)OC)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all