(1R,6S,10R,11R,14S,16R,19R,20S,21S,24S)-14,24-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one
PubChem CID: 101281384
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC13CCCCC3C1CCC3C4CCCCC4CCC3C21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)[C@@H]OC=O)[C@][C@H]7CCC)C)CC6)))))[C@@H]5O)))))))))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC13CCCCC3C1CCC3C4CCCCC4CCC3C21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,6S,10R,11R,14S,16R,19R,20S,21S,24S)-14,24-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | O=C1OC2CC13CCCCC3C1=CCC3C4CCCCC4CCC3C12 |
| Inchi Key | ZENMLZKPKNWPKF-MBJJXVARSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | proceragenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | (1R,6S,10R,11R,14S,16R,19R,20S,21S,24S)-14,24-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O4/c1-25(2)14-15-30-18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)23(22(30)32)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23+,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]5[C@H]([C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)O)C)C)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10425146