Isoforskolin
PubChem CID: 9549169
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| Compound Synonyms | Isoforskolin, Excolabdone C, Coleonol B, 64657-21-2, UNII-256AFQ3YUN, 256AFQ3YUN, Isoforskolin (constituent of forskohlii) [DSC], MLS000517267, Iso-Forskolin, 6beta-acetoxy-8,13-epoxy-1alpha,7beta,9alpha-trihydroxylabd-14-en-11-one, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(Acetyloxy)-3-ethenyldodecahydro-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate, 1H-Naphtho(2,1-b)pyran-1-one, 6-(acetyloxy)-3-ethenyldodecahydro-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-, (3R-(3alpha,4abeta,5beta,6beta,6aalpha,10alpha,10abeta,10balpha))-, SMR000127420, 6.BETA.-ACETOXY-8,13-EPOXY-1.ALPHA.,7.BETA.,9.ALPHA.-TRIHYDROXYLABD-14-EN-11-ONE, 6BETA-ACETOXY-8,13-EPOXY-1ALPHA,7BETA,9ALPHA-TRIHYDROXY-LABD-14-EN-11-ONE, 1H-NAPHTHO(2,1-B)PYRAN-1-ONE, 6-(ACETYLOXY)-3-ETHENYLDODECAHYDRO-5,10,10B-TRIHYDROXY-3,4A,7,7,10A-PENTAMETHYL-, (3R-(3.ALPHA.,4A.BETA.,5.BETA.,6.BETA.,6A.ALPHA.,10.ALPHA.,10A.BETA.,10B.ALPHA.))-, ((3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo(f)chromen-6-yl) acetate, Isoforskolin (Standard), SCHEMBL4928148, CHEMBL1519619, BDBM83744, cid_9549169, HY-N6927R, REGID_for_CID_9549169, HMS2267A05, HY-N6927, AKOS037514904, AC-35072, MS-27083, CS-0027682, ISOFORSKOLIN (CONSTITUENT OF FORSKOHLII), Q27253921, [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-5,10,10b-tris(oxidanyl)-1-oxidanylidene-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] ethanoate, acetic acid [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f][1]benzopyran-6-yl] ester, acetic acid [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-1-keto-3,4a,7,7,10a-pentamethyl-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC3CCCCC3C12 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC=O)[C@][C@@]O6)C)[C@@H]O)[C@H][C@@H][C@]6C)[C@@H]O)CCC6C)C)))))))OC=O)C))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCOC2CCC3CCCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O7 |
| Scaffold Graph Node Bond Level | O=C1CCOC2CCC3CCCCC3C12 |
| Inchi Key | CLOQVZCSBYBUPB-KGGHGJDLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | coleonol b |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)OC, CC(C)=O, CO, COC |
| Compound Name | Isoforskolin |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O)([C@]3(C(=O)C[C@](O[C@@]3([C@H]1O)C)(C)C=C)O)C |
| 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 Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084