Solstitialin
PubChem CID: 100715
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| Compound Synonyms | Solstitialin, NSC 352264, 22738-70-1, (3R,3aR,6aR,8S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one, (3R-(3alpha,3aalpha,6aalpha,8 beta,9aalpha,9bbeta))-Decahydro-3,8-dihydroxy-3-(hydroxymethyl)-6,9-bis(methylene)azuleno(4,5-b)furan-2(3H)-one, Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,8-dihydroxy-3-(hydroxymethyl)-6,9-bis(methylene)-, (3R-(3alpha,3aalpha,6aalpha,8beta,9aalpha,9bbeta))-, Azuleno[4,5-b]furan-2(3H)-one, decahydro-3,8-dihydroxy-3-(hydroxymethyl)-6,9-bis(methylene)-, (3R,3aR,6aR,8S,9aR,9bR)-, Guaia-4(15),10(14)-dien-12-oic acid, 3beta,6alpha,11,13-tetrahydroxy-, gamma-lactone, (11R)-, NSC-352264, Solstitialina(sh), (3R,3aR,6aR,8S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-one, NBX7VM3GPR, (3R,3aR,6aR,8S,9aR,9bR)-Decahydro-3,8-dihydroxy-3-(hydroxymethyl)-6,9-bis(methylene)azuleno[4,5-b]furan-2(3H)-one, (3R-(3 alpha,3a alpha,6a alpha,8 beta,9a alpha,9b beta))-decahydro-3,8-dihydroxy-3-(hydroxymethyl)-6,9-bis(methylene)azuleno(4,5-b)furan-2(3H)-one, Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,8-dihydroxy-3-(hydroxymethyl)-6,9-bis(methylene)-, (3R-(3alpha,3aalpha,6aalpha,8beta,9aalpha,9bbeta))-(9CI), Guaia-4(15),10(14)-dien-12-oic acid, 3beta,6alpha,11,13-tetrahydroxy-, gamma-lactone, (11R)-(8CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3CCC(C)C3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OC[C@@]O)C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)[C@H]C5)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC(O)OC2C2C(C)CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aR,6aR,8S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(=O)OC2C2C(=C)CCC12 |
| Inchi Key | LWOZDCFSMDBOSA-AQEIEYEASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | solstitialin |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | Solstitialin |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h9-13,16-17,19H,1-6H2/t9-,10+,11-,12-,13-,15-/m0/s1 |
| Smiles | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)[C@@]2(CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Spinosum (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Reference:ISBN:9780387706375