(1S,6S,10S,13R,17R)-13,17-dihydroxy-3,13,17-trimethyl-9-methylidene-5-oxatetracyclo[8.7.0.02,6.011,15]heptadeca-2,11(15)-diene-4,12-dione
PubChem CID: 101820945
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3C(CCC4CCC(C)C43)C2C1 |
| Np Classifier Class | Jatropholane diterpenoids |
| Deep Smiles | C=CCC[C@H]C=CC=O)O5))C))[C@@H][C@@H]7C=CC[C@@]6C)O)))C[C@@]C5=O))C)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2OC(O)CC2C2CCC3CCC(O)C3C12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,6S,10S,13R,17R)-13,17-dihydroxy-3,13,17-trimethyl-9-methylidene-5-oxatetracyclo[8.7.0.02,6.011,15]heptadeca-2,11(15)-diene-4,12-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2OC(=O)C=C2C2CCC3=C(C(=O)CC3)C12 |
| Inchi Key | NASFLAYAXDDGGE-BQYODTMVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | crotofolin-a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=C(C)C(=O)CC1, CC1=C(C)COC1=O, CO |
| Compound Name | (1S,6S,10S,13R,17R)-13,17-dihydroxy-3,13,17-trimethyl-9-methylidene-5-oxatetracyclo[8.7.0.02,6.011,15]heptadeca-2,11(15)-diene-4,12-dione |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O5/c1-9-5-6-12-14(10(2)18(22)25-12)16-13(9)15-11(7-19(16,3)23)8-20(4,24)17(15)21/h12-13,16,23-24H,1,5-8H2,2-4H3/t12-,13-,16-,19+,20+/m0/s1 |
| Smiles | CC1=C2[C@H](CCC(=C)[C@@H]3[C@@H]2[C@](CC4=C3C(=O)[C@](C4)(C)O)(C)O)OC1=O |
| 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 Croton Tiglium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279