(Z)-2-(hydroxymethyl)-6-[(1S,3R,15R,16R)-7,7,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
PubChem CID: 5318258
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OC/C=C/CCC[C@H]CCC[C@]5C)CC[C@]C6CCC[C@]6C7)CCC=O)C6C)C))))))))))))))))))C)))))/C=O)O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-2-(hydroxymethyl)-6-[(1S,3R,15R,16R)-7,7,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O4 |
| Scaffold Graph Node Bond Level | O=C1CCC23CC24CCC2CCCC2C4CCC3C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIODMRVMIUILPW-XEMWPRARSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.605 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.733 |
| Synonyms | hydroxymangiferonic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C(=O)O, CC(C)=O, CO |
| Compound Name | (Z)-2-(hydroxymethyl)-6-[(1S,3R,15R,16R)-7,7,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| 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 | -6.376635400000002 |
| Inchi | InChI=1S/C29H44O4/c1-18(6-5-7-19(16-30)25(32)33)20-8-9-21-22-10-11-23-26(2,3)24(31)12-13-29(23)17-28(22,29)15-14-27(20,21)4/h7,18,20-23,30H,5-6,8-17H2,1-4H3,(H,32,33)/b19-7-/t18?,20-,21?,22?,23?,27-,28+,29-/m1/s1 |
| Smiles | CC(CC/C=C(/CO)\C(=O)O)[C@H]1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(=O)C5(C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients