Verrucarol
PubChem CID: 10038552
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| Compound Synonyms | Verrucarol, 2198-92-7, Verrucarol, (+/-)-, (-)-VERRUCAROL, 16Z45187LG, 4FAZ232G4J, (1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol, (4beta)-12,13-Epoxytrichothec-9-ene-4,15-diol, 80514-49-4, (4.beta.)-12,13-Epoxytrichothec-9-ene-4,15-diol, 12,13-EPOXYTRICHOTHEC-9-EN-4.BETA.,15-DIOL, Trichothec-9-ene-4,15-diol, 12,13-epoxy-, (4beta)-, DTXSID00891793, Trichothec-9-ene-4,15-diol, 12,13-epoxy-, (4.beta.)-, (1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-11-ol, 2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.02,7)dodecan)-5'-en-11'-ol, 2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-11'-ol, UNII-4FAZ232G4J, (+/-)-VERRUCAROL, CHEMBL504718, UNII-16Z45187LG, CHEBI:228528, DTXCID801031288, FV173135, 4beta,15-Dihydroxy-12,13-epoxytrichothec-9-ene, (4 beta)-12,13-epoxytrichothec-9-ene-4,15-diol, 12,13-EPOXYTRICHOTHEC-9-EN-4BETA,15-DIOL, Q63396582, (4alpha,12xi)-12,13-epoxytrichothec-9-ene-4,15-diol, TRICHOTHEC-9-ENE-4,15-DIOL, 12,13-EPOXY-, (4.BETA.)-(+/-)-, 633-621-6, SPIRO(2,5-METHANO-1-BENZOXEPIN-10,2'-OXIRANE)-5A(6H)-METHANOL, 2,3,4,5,7,9A-HEXAHYDRO-4-HYDROXY-5,8-DIMETHYL-, (2R,2'S,4R,5S,5AR,9AR)-REL- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC2C12CC2 |
| Np Classifier Class | Trichothecane sesquiterpenoids |
| Deep Smiles | C[C@][C@H]O)C[C@H][C@@]5CO3)))O[C@H][C@]7CO))CCC=C6)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1CCC2C12CO2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | C1=CC2OC3CCC(C2CC1)C31CO1 |
| Inchi Key | ZSRVBNXAPSQDFY-OJVARPOJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | verrucarol |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, COC, C[C@@]1(C)CO1 |
| Compound Name | Verrucarol |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417060 - 2. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504