Spiranthesol
PubChem CID: 14583239
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| Compound Synonyms | Spiranthesol, 125263-69-6, 6-[2,5-dihydroxy-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-3-yl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol, 6-(2,5-dihydroxy-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-3-yl)-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol, HY-N10987, DA-67724 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COcccO)c-cccccc6CCc%10c%14)))))CC=CC)C)))))O))ccOC))ccc-cccccc6CC%10)))CC=CC)C)))))O)))))c6O |
| Heavy Atom Count | 46.0 |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2,5-dihydroxy-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-3-yl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H42O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1ccc(-c3ccc4c(c3)-c3ccccc3CC4)cc1-2 |
| Inchi Key | HXPPUWDAQKHJLL-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | spiranthesol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | Spiranthesol |
| Exact Mass | 618.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 618.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H42O6/c1-21(2)7-11-28-26-13-10-24-18-35(46-6)38(40(44)37(24)29(26)15-16-33(28)41)32-20-31-27(30(39(32)43)12-8-22(3)4)14-9-23-17-25(45-5)19-34(42)36(23)31/h7-8,15-20,41-44H,9-14H2,1-6H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)O)C4=C(C(=C5CCC6=C(C5=C4)C(=CC(=C6)OC)O)CC=C(C)C)O)OC)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145