Strigol
PubChem CID: 5281396
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Strigol, (+)-strigol, 11017-56-4, CHEBI:9290, UNII-7I81Q4NS29, 7I81Q4NS29, STRIGOL [MI], DTXSID8074449, (3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one, (3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one, 2H-Indeno[1,2-b]furan-2-one,3-[[(2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy]methylene]-3,3a,4,5,6,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, [3E(R*),3aa,5b,8ba]-, 51820-11-2, 2H-INDENO(1,2-B)FURAN-2-ONE, 3-((((2R)-2,5-DIHYDRO-4-METHYL-5-OXO-, 2-FURANYL)OXY)METHYLENE)-3,3A,4,5,6,7,8,8B-OCTAHYDRO-5-HYDROXY-8,8-DIMETHYL-, (3AR-(3E(R*),3A.ALPHA.,5.BETA.,8B.ALPHA.))-, 2H-Indeno(1,2-b)furan-2-one, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3E,3aR,5S,8bS)-, 2H-Indeno(1,2-b)furan-2-one, 3-(((2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,5,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3aR-(3E(R*),3aalpha,5beta,8balpha))-, (3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-((((2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy)methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno(1,2-b)furan-2-one, (3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-(((2R)-4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene)-3a,4,5,6,7,8b-hexahydroindeno(1,2-b)furan-2-one, C09190, SCHEMBL121895, CHEMBL2270918, DTXCID5033171, VOFXXOPWCBSPAA-KCNJUGRMSA-N, BDBM50510028, Q27108346, 2H-indeno(1,2-b)furan-2-one, 3-(2R)-2,5-dihydro-4-methyl-5-oxo-, 2-FURANYL)OXY)METHYLENE)-3,3A,4,5,6,7,8,8B-OCTAHYDRO-5-HYDROXY-8,8-DIMETHYL-, (3AR-(3E(R*),3AALPHA,5BETA,8BALPHA))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CO[C@H][C@@H]/C/5=CO[C@@H]OC=O)C=C5)C))))))))CC=C5CC)C)CC[C@@H]6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q16236 |
| Iupac Name | (3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT152 |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(OC=C2C(=O)OC3C4=C(CCCC4)CC23)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOFXXOPWCBSPAA-KCNJUGRMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.736 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.732 |
| Synonyms | strigol, strigol,( + )- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1=C[C@H](O/C=C2CCOC2=O)OC1=O, CO |
| Compound Name | Strigol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6493498000000004 |
| Inchi | InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1 |
| Smiles | CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Striga Asiatica (Plant) Rel Props:Reference:ISBN:9788172363093 - 3. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all