Clausmarin
PubChem CID: 49940
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| Compound Synonyms | Clausmarin A, Clausmarin, 67604-65-3, Clausmarin-A, NSC 380683, 6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one, 8H-Dipyrano(3,2-b:3',2'-g)(1)benzopyran-8-one, 2,3,4,4a,12,12a-hexahydro-9-(1,1-dimethyl-2-propenyl)-2-(1-hydroxy-1-methylethyl)-4a-methyl-, 8H-Dipyrano(3,2-b:3',2'-g)(1)benzopyran-8-one, 9-(1,1-dimethyl-2-propenyl)-2,3,4,4a,12,12a-hexahydro-2-(1-hydroxy-1-methylethyl)-4a-methyl-, 6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo(8.8.0.03,8.012,17)octadeca-1(10),11,13,17-tetraen-15-one, DTXSID50986966, NSC380683, AKOS040734538, NSC-380683, 2-(2-Hydroxypropan-2-yl)-4a-methyl-9-(2-methylbut-3-en-2-yl)-2,3,4,4a,12,12a-hexahydro-8H-dipyrano[3,2-b:3',2'-g][1]benzopyran-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC4CCCCC4CC3CC2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C=CCcccccCCOCCCC6Oc%10cc%14oc%18=O)))))))C))))CO)C)C)))))))))))C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CC4OCCCC4OC3CC2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OC1CCCOC1C3 |
| Inchi Key | KQYZOQQWBTXSDF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | clausmarin a |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, COC, c=O, cOC, coc |
| Compound Name | Clausmarin |
| Exact Mass | 398.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H30O5/c1-7-22(2,3)16-11-14-10-15-12-20-24(6,9-8-19(28-20)23(4,5)26)29-18(15)13-17(14)27-21(16)25/h7,10-11,13,19-20,26H,1,8-9,12H2,2-6H3 |
| Smiles | CC12CCC(OC1CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Kanpurensis (Plant) Rel Props:Reference:ISBN:9788185042084