Cedronin
PubChem CID: 183337
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| Compound Synonyms | Cedronin, 111567-19-2, Cedronine, 9,12,18-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13-dione, 7-epi-Cedronin, CEDRONINE STEREOISOMER, DTXSID30912223, NSC267707, NSC283437, NSC-267707, NSC-283437, (1R-(1alpha,2alpha,5alpha,5aalpha,6beta,7abeta,11alpha,11aalpha,11bbeta,14S*))-1,7,7a,11,11a,11b-Hexahydro-1,6,11-trihydroxy-8,11,14-trimethyl-2H-5a,2,5-(methanoxymethano)naphth(1,2-d)oxepin-4,10(5H,6H)-dione, 111614-53-0, 1,6,11-Trihydroxy-8,11a,14-trimethyl-1,7,7a,11,11a,11b-hexahydro-2H-2,5,5a-(methanetriyloxymethano)naphtho[1,2-d]oxepine-4,10(5H,6H)-dione, 2H-5a,2,5-(Methanoxymethano)naphth(1,2-d)oxepin-4,10(5H,6H)-dione, 1,7,7a,11,11a,11b-hexahydro-1,6,11-trihydroxy-8,11,14-trimethyl-, (1R-(1alpha,2alpha,5alpha,5aalpha,6beta,7abeta,11alpha,11aalpha,11bbeta,14S*))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC34CCC5C(CC(C)C53)CC4C2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CC=CC)CCC6O))C)CCO)COC=O)CC7CC%11)O))COC85C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC34COC5C(CC3C2C1)OC(O)C54 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,12,18-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCC34COC5C(CC3C2C1)OC(=O)C54 |
| Inchi Key | FNBJCARFLWAAPK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cedronin |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C, CO, COC, COC(C)=O |
| Compound Name | Cedronin |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,10-15,21-23H,5-6H2,1-3H3 |
| Smiles | CC1=CC(=O)C(C2(C1CC(C34C2C(C5C(C3C(=O)O5)(OC4)C)O)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Quassia Indica (Plant) Rel Props:Reference:ISBN:9788172362461