Cannabielsoin
PubChem CID: 162113
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cannabielsoin, Cannabielsoin A, 52025-76-0, CANNABIELSOIN I, 2ERD6V6652, (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol, 1,6-DIBENZOFURANDIOL, 5A,6,7,8,9,9A-HEXAHYDRO-6-METHYL-9-(1-METHYLETHENYL)-3-PENTYL-, (5AS,6S,9R,9AR)-, 1,6-DIBENZOFURANDIOL, 5A,6,7,8,9,9A-HEXAHYDRO-6-METHYL-9-(1-METHYLETHENYL)-3-PENTYL-, (5AS-(5A.ALPHA.,6.ALPHA.,9.ALPHA.,9A.ALPHA.))-, 1,6-Dibenzofurandiol, 5a,6,7,8,9,9a-hexahydro-6-methyl-9-(1-methylethenyl)-3-pentyl-, (5aS-(5aalpha,6alpha,9alpha,9aalpha))-, 10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo(7.4.0.02,7)trideca-2(7),3,5-triene-3,10-diol, 10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-3,10-diol, UNII-2ERD6V6652, SCHEMBL13214152, DTXSID50966364, C20218 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCCCcccO)ccc6)O[C@H][C@@H]5[C@@H]CC[C@]6C)O))))C=C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1CCCCC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1CCCCC21 |
| Inchi Key | RBEAVAMWZAJWOI-MTOHEIAKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cannabielsoin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, cO, cOC |
| Compound Name | Cannabielsoin |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1 |
| Smiles | CCCCCC1=CC(=C2[C@H]3[C@@H](CC[C@]([C@H]3OC2=C1)(C)O)C(=C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15688956