Roridin E
PubChem CID: 44593339
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| Compound Synonyms | Roridin E, 16891-85-3, Roridine E, (1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione, 98826FBF79, UNII-98826FBF79, Verrucarin A, 2',3'-didehydro-7'-deoxo-2'-deoxy-7'-((1R)-1-hydroxyethyl)-, (2'E,7'R)-, Verrucarin A, 2',3'-didehydro-7'-deoxo-2'-deoxy-7'-(1-hydroxyethyl)-, (2'E,7'R(R))-, Verrucarin A, 2',3'-didehydro-7'-deoxo-2'-deoxy-7'-[(1R)-1-hydroxyethyl]-, (2'E,7'R)-, (1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-17-((1R)-1-hydroxyethyl)-5,13,25-trimethylspiro(2,10,16,23-tetraoxatetracyclo(22.2.1.03,8.08,25)heptacosa-4,12,18,20-tetraene-26,2'-oxirane)-11,22-dione, 17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro(oxirane-2,26'-tetracyclo(22.2.1.03,8.08,25)heptacosane)-4',12',18',20'-tetraene-11',22'-dione, 17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.03,8.08,25]heptacosane]-4',12',18',20'-tetraene-11',22'-dione, SCHEMBL258643, CHEMBL509175, CHEBI:214188, DTXSID501034221, MFCD01675256, NSC790853, NSC-790853, FR178284, Q27272100 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCC(C)CC2CC3CC4CCCCC4(CC1)C2C31CC1 |
| Np Classifier Class | Trichothecane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)OC[C@]CCC=C[C@H]6O[C@H][C@][C@]%10C)[C@H]OC=O)/C=CC=C/[C@@H]OCC%26)))[C@H]O)C)))))))))C5)))CO3)))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCOCCCCCC(O)OC2CC3OC4CCCCC4(CO1)C2C31CO1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38O8 |
| Scaffold Graph Node Bond Level | O=C1C=CCCOCC=CC=CC(=O)OC2CC3OC4C=CCCC4(CO1)C2C31CO1 |
| Inchi Key | KEEQQEKLEZRLDS-FLGSVKSYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | roridin e |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC=C/C(=O)OC, CC(C)=CC, CO, COC, COC(=O)/C=C(C)C, C[C@@]1(C)CO1 |
| Compound Name | Roridin E |
| Exact Mass | 514.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 514.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22-,23-,24-,27-,28-,29+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@@H](C)O)\C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Reference:ISBN:9770972795006