Phytuberin
PubChem CID: 442387
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| Compound Synonyms | Phytuberin, 37209-50-0, AC1L9CQ2, RR00OUQ5B6, UNII-RR00OUQ5B6, CHEBI:8196, 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-yl acetate, (-)-Phytuberin, 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl]propan-2-yl acetate, 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, 8-ACETATE, (3AR,5AS,8R,9AR)-, 7H-Furo(3,2-c)benzofuran-8-methanol, 3a,5,5a,6,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, acetate, (3aR,5aS,8S,9aR)-, 7H-Furo(3,2-c)benzofuran-8-methanol, 3a,5,5a,6,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, acetate, (3aR-(3aalpha,5abeta,8beta,9aR*))-, 2-((3aR,5aS,8R,9aR)-3a,5a-dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo(3,2-c)(2)benzofuran-8-yl)propan-2-yl acetate, 2-((3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo(2,3-i)(2)benzofuran-8-yl)propan-2-yl acetate, 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-ALPHA,ALPHA,3A,5A-TETRAMETHYL-, 8-ACETATE, (3AR,5AS,8R,9AR)-, 3aH-Furo[3,2-c]isobenzofuran-8-methanol, 5,5a,6,7,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, 8-acetate, (3aR,5aS,8R,9aR)-, SCHEMBL5912276, DTXSID10958386, (3AR,5as,8R,9ar)-5,5a,6,7,8,9-hexahydro-a,a,3a,5a-tetramethyl-3ah-furo(3,2-c)isobenzofuran-8-methanol acetate, (3aR,5aS,8R,9aR)-5,5a,6,7,8,9-Hexahydro-a,a,3a,5a-tetramethyl-3aH-furo[3,2-c]isobenzofuran-8-methanol acetate, C09709, Q27107914, 2-(3a,5a-Dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl)propan-2-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCCC2CCC3C1 |
| Np Classifier Class | Secoeudesmane sesquiterpenoids |
| Deep Smiles | CC=O)OC[C@@H]CC[C@@][C@@]C6)OC=C[C@@]5C)OC8)))))))C)))))C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23OCCC2OCC3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O4 |
| Scaffold Graph Node Bond Level | C1=CC2OCC3CCCCC32O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YARAJYKHRCCDLG-XLNGHYISSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.257 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.772 |
| Synonyms | phytuberin |
| Esol Class | Soluble |
| Functional Groups | C1=COCC1, COC, COC(C)=O |
| Compound Name | Phytuberin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9351242 |
| Inchi | InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1 |
| Smiles | CC(=O)OC(C)(C)[C@@H]1CC[C@]2(CO[C@]3([C@]2(C1)OC=C3)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all