Artonin M
PubChem CID: 44258661
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| Compound Synonyms | Artonin M, 12,21,23-trihydroxy-8,8,18-trimethyl-18-(4-methylpent-3-enyl)-3,7,19-trioxahexacyclo(15.6.1.02,15.04,13.06,11.020,24)tetracosa-1(24),2(15),4,6(11),9,12,20,22-octaen-14-one, 12,21,23-trihydroxy-8,8,18-trimethyl-18-(4-methylpent-3-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4,6(11),9,12,20,22-octaen-14-one, LMPK12111515, 151627-66-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC2C1CC1CCC3CCCC2C31 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCCCC)OccC5Ccc-c6ccc%10O)))O)))occc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC2C1CC1COC3CCCC2C13 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12,21,23-trihydroxy-8,8,18-trimethyl-18-(4-methylpent-3-enyl)-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4,6(11),9,12,20,22-octaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H30O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1cccc3c1C(CO3)C2 |
| Inchi Key | AKJMHCXQYHWXIY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | artonin m |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Artonin M |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H30O7/c1-14(2)7-6-9-30(5)17-11-16-26(34)24-21(13-20-15(25(24)33)8-10-29(3,4)36-20)35-27(16)23-18(31)12-19(32)28(37-30)22(17)23/h7-8,10,12-13,17,31-33H,6,9,11H2,1-5H3 |
| Smiles | CC(=CCCC1(C2CC3=C(C4=C2C(=C(C=C4O)O)O1)OC5=CC6=C(C=CC(O6)(C)C)C(=C5C3=O)O)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Rigidus (Plant) Rel Props:Reference:ISBN:9788185042145