Plaunol D
PubChem CID: 5462427
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| Compound Synonyms | Plaunol D, 66302-50-9, (1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-7-one, DTXSID60420144, (1R,2S,4S,9R,12S,13S)-12-((2S)-2-(furan-3-yl)-2-hydroxyethyl)-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo(7.6.0.01,6.02,12)pentadec-5-en-7-one, C09168, CHEBI:8266, DTXCID40370991, Q27108020 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)C3(CCC4CCCC4)CCCC24C1CCCC34 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O[C@@H]C=CC=O)O[C@H][C@]5[C@H]C9)[C@]C[C@@H]ccocc5)))))O)))[C@H]OC6))O))C=C)C6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | CC1CC2OC(O)C3CCCC4C1(CCC1CCOC1)COCC234 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-7-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O7 |
| Scaffold Graph Node Bond Level | C=C1CC2OC(=O)C3=CCCC4C1(CCc1ccoc1)COCC324 |
| Inchi Key | PNFZVLPHKKVBRI-NZMLQMEOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | plaunol d |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C1CCOC1=O, CO, CO[C@@H](C)O, coc |
| Compound Name | Plaunol D |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1 |
| Smiles | C=C1C[C@@H]2[C@]34CO[C@@H]([C@]1([C@H]3C[C@@H](C=C4C(=O)O2)O)C[C@@H](C5=COC=C5)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Croton Sublyratus (Plant) Rel Props:Reference:ISBN:9788185042114