methyl (E)-3-[(1R,2S,3R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate
PubChem CID: 101281328
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C(C4CCCC4)CC(C)C4CC43C2CC1C |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)/C=C/[C@@]C)C=CC)C))C=O)[C@@H][C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1CC2CCC3C(C4CCOC4)OC(O)C4OC34C2CC1O |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (E)-3-[(1R,2S,3R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O8 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC3C(c4ccoc4)OC(=O)C4OC43C2CC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | RIVWJURWTHLRFT-AOERXXKASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5925925925925926 |
| Logs | -5.049 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.796 |
| Synonyms | atalantolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C(C)=O, CO, COC(=O)/C=C/C, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | methyl (E)-3-[(1R,2S,3R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-5-propan-2-ylidene-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 484.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.972793285714287 |
| Inchi | InChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/b10-8+/t16-,20+,21+,22-,24-,25+,26+,27-/m1/s1 |
| Smiles | CC(=C1C(=O)[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C(=O)OC)CC[C@@]3([C@]24[C@H](O4)C(=O)O[C@H]3C5=COC=C5)C)C)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference:ISBN:9788172360818