Ixocarpalactone A
PubChem CID: 327287
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| Compound Synonyms | IXOCARPALACTONE A, IxoA cpd, 71801-45-1, 15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, 15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one, DTXSID00316299, 15-(1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl)-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.0^(2,7).0^(7,9).0^(12,16))octadec-4-en-3-one, 15-(1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl)-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one, DTXCID30267422, CHEBI:185561, LMST01160011, NSC301722, NSC-301722, 5,6-Epoxy-4,16,20,22-tetrahydroxy-1-oxoergost-2-eno-26,23-lactone, 5,6-Epoxy-4,16,20,22,23-pentahydroxy-1-oxoergost-2-en-26-oic acid, g-lactone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCCCCC5CCCOC=O)CC5C))C)))))O))O)C)))C)CCCC6CCOC3C7C)C=O)C=CC6O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Physalis ixocarpa (tomatillo). Ixocarpalactone A is found in fruits. |
| Scaffold Graph Node Level | OC1CCC(CCC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O8 |
| Scaffold Graph Node Bond Level | O=C1CCC(CCC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1 |
| Inchi Key | PHBPDHFIJFLEGD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 5,6-Epoxy-4,16,20,22-tetrahydroxy-1-oxoergost-2-eno-26,23-lactone, 5,6-Epoxy-4,16,20,22,23-pentahydroxy-1-oxoergost-2-en-26-oic acid, g-lactone, 5,6-Epoxy-4,16,20,22,23-pentahydroxy-1-oxoergost-2-en-26-Oic acid, g-lactone, IxoA CPD, ixocarpalactone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC1OC1(C)C, CC=CC(C)=O, CO, COC(C)=O |
| Compound Name | Ixocarpalactone A |
| Kingdom | Organic compounds |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3 |
| Smiles | CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Withanolides and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Ixocarpa (Plant) Rel Props:Reference:ISBN:9788172362461