Plaunol B
PubChem CID: 442074
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| Compound Synonyms | PLAUNOL B, 69749-00-4, (1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione, (1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro(2-oxatricyclo(6.3.1.04,12)dodec-4-ene-9,3'-oxolane)-2',3-dione, C09166, CHEBI:8265, Q27108019 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)C3(CC(C4CCCC4)CC3C)C3CCCC1C23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@][C@@H]OC=O)C5=CCC[C@@H]9[C@]C=C)C%11))C[C@H]OC5=O)))ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1CC2OC(O)C3CCCC(C23)C12CC(C1CCOC1)OC2O |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | C=C1CC2OC(=O)C3=CCCC(C32)C12CC(c1ccoc1)OC2=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQRWYOWPTLFVDK-AFJOWOCMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Synonyms | plaunol b |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C1CCOC1=O, CO, COC(C)=O, coc |
| Compound Name | Plaunol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0552264923076926 |
| Inchi | InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1 |
| Smiles | C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO |
| 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:9788185042084; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Cynoglossum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tephroseris Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all