Resiniferonol
PubChem CID: 162824
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| Compound Synonyms | Resiniferonol, 57444-60-7, CHEBI:8810, (3aR,6aS,7R,8R,10R,10aR,10bS)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one, Benz(e)azulen-3(3aH)-one, 4,6a,7,8,9,10,10a,10b-octahydro-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-, (3aR-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-, ZC2Z84XZ8S, CHEMBL521374, DTXSID10972921, C09178, Q27108152, (3aR,6aS,7R,8R,10R,10aR,10bS)-4,6a,7,8,9,10,10a,10b-Octahydro-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)benz[e]azulen-3(3aH)-one, 3a,7,8,10a-Tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(prop-1-en-2-yl)-4,6a,7,8,9,10,10a,10b-octahydrobenzo[e]azulen-3(3aH)-one, Benz[e]azulen-3(3aH)-one, 4,6a,7,8,9,10,10a,10b-octahydro-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-, (3aR,6aS,7R,8R,10R,10aR,10bS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1CCCC1CCCCC12 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | OCC=C[C@H][C@@H]O)[C@@]O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C)))C=C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3aR,6aS,7R,8R,10R,10aR,10bS)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1CCCCC12 |
| Inchi Key | XJOIANWCBZYENR-IXUTXISSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | resiniferonol |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(C)=CC, CC1=CCCC1=O, CO |
| Compound Name | Resiniferonol |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)O)(C(=C)C)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 Euphorbia Tirucalli (Plant) Rel Props:Reference:ISBN:9789327275590 - 2. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Reference:ISBN:9789327275590