(1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
PubChem CID: 101593067
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CC2C2CC(C)C4CC5CC5C(C42)C3C1 |
| Np Classifier Class | Nagilactone diterpenoids |
| Deep Smiles | C=C[C@H]OC=O)C=C[C@@]6O[C@@H]3[C@H]OC=O)[C@@][C@H]5[C@]%10C)[C@H]O[C@H]3[C@@H]7O)))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C3C4OC4CC4C(O)OC(C43)C3OC23CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O7 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3C4OC4CC4C(=O)OC(C43)C3OC23CO1 |
| Inchi Key | VLRYBJQMQSJMHB-TXKOSJJRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | inumakilactone b |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC1=CC(=O)OC[C@]12O[C@@H]2C, CO, COC(C)=O, C[C@H]1O[C@H]1C |
| Compound Name | (1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-5-ethenyl-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| 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/C18H18O7/c1-4-7-18-6(5-8(19)22-7)16(2)11-9(14(18)25-18)24-15(21)17(11,3)12(20)10-13(16)23-10/h4-5,7,9-14,20H,1H2,2-3H3/t7-,9+,10+,11-,12+,13+,14-,16-,17-,18-/m1/s1 |
| Smiles | C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)C=C)OC2=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 Nageia Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Neriifolius (Plant) Rel Props:Reference:ISBN:9788185042084