Coleon O
PubChem CID: 162790
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| Compound Synonyms | Coleon O, 56197-47-8, (6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl) acetate, Spiro(cyclopropane-1,2'(1'H)-phenanthrene)-1',4'(3'H)-dione, 10'-(acetyloxy)-4'b,5',6',8'a,9',10'-hexahydro-3',9'-dihydroxy-2,4'b,7',8'-tetramethyl-, (2'S-(2'alpha(R*),3'alpha,4'bbeta,8'aalpha,9'beta,10'alpha))-, (6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro(3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane)-9-yl) acetate, DTXSID00971584, 3',9'-Dihydroxy-2,4'b,7',8'-tetramethyl-1',4'-dioxo-3',4',4'b,5',6',8'a,9',10'-octahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-10'-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2(CC2)C(C)C2CCC3CCCCC3C12 |
| Np Classifier Class | Cycloabietane diterpenoids |
| Deep Smiles | CC=O)OCCO)CC=CC)CCC6C=C%10C=O)CCC6=O))O))CC3C)))))))C)))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2(CC2)C(O)C2CCC3CCCCC3C12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,10-dihydroxy-1,2,2',4a-tetramethyl-5,8-dioxospiro[3,4,6,9,10,10a-hexahydrophenanthrene-7,1'-cyclopropane]-9-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | O=C1CC2(CC2)C(=O)C2=C1C1CCC=CC1CC2 |
| Inchi Key | COUCVOMLOCIVHG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | coleon o |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1=C(C)C(=O)CCC1=O, CO, COC(C)=O |
| Compound Name | Coleon O |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O6/c1-9-6-7-21(5)14(11(9)3)16(24)18(28-12(4)23)13-15(21)17(25)20(27)22(19(13)26)8-10(22)2/h10,14,16,18,20,24,27H,6-8H2,1-5H3 |
| Smiles | CC1CC12C(C(=O)C3=C(C2=O)C(C(C4C3(CCC(=C4C)C)C)O)OC(=O)C)O |
| 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 Plectranthus Scutellarioides (Plant) Rel Props:Reference:ISBN:9788172362133