Gelomulide B
PubChem CID: 14286070
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| Compound Synonyms | Gelomulide B, 122537-60-4, [(1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl] acetate, DTXSID501099510, AKOS032961880, CS-0024479, (3S,4aS,6aS,7aR,10aS,11aS,11bR,11cR)-3-(Acetyloxy)-1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethylbisoxireno[1,10a:3,4]phenanthro[3,2-b]furan-9(7aH)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CC34CCC3CCCCC3C4C3CC23C1 |
| Deep Smiles | CC=O)O[C@H]CC[C@@][C@@H]C6C)C))CC[C@][C@H]6[C@@H]O[C@@]3OC=O)C=C5[C@H]%10O%11)))C))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CC2C3OC34CCC3CCCCC3C4C3OC23O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3OC34CCC3CCCCC3C4C3OC23O1 |
| Inchi Key | WDPSZJMRQVJIBN-CLAXDQGUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | gelomulide b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC1=C2[C@H]3O[C@@]3(C)C[C@@H]3O[C@]23OC1=O |
| Compound Name | Gelomulide B |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13+,15+,16-,17+,20-,21+,22+/m1/s1 |
| Smiles | CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@H]6[C@@]2(O6)OC1=O)(CC[C@@H](C5(C)C)OC(=O)C)C |
| 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 Suregada Lanceolata (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Suregada Multiflora (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138