Verrucosidin
PubChem CID: 6437365
Connections displayed (default: 10).
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| Compound Synonyms | Verrucosidin, 88389-71-3, 4-methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one, 2H-Pyran-2-one, 6-(3-(1,3-dimethyl-4-(2,4,5-trimethyl-3,6-dioxabicyclo(3.1.0)hex-2-yl)-1,3-butadienyl)-2-methyloxiranyl)-4-methoxy-3,5-dimethyl-, (1S-(1alpha,2alpha(1E(2S*,3R*),4alpha,5alpha)))-, D-Altritol, 2,5:3,4-dianhydro-1,6-dideoxy-2-C-((1E,3E)-4-((2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyloxiranyl)-2-methyl-1,3-pentadienyl)-4-C-methyl-, 2,5:3,4-Dianhydro-1,6-dideoxy-2-((1E,3E)-4-((2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyl-2-oxiranyl)-2-methyl-1,3-pentadien-1-yl)-4-methyl-D-altritol, 2,5:3,4-Dianhydro-1,6-dideoxy-2-{(1E,3E)-4-[(2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyl-2-oxiranyl]-2-methyl-1,3-pentadien-1-yl}-4-methyl-D-altritol, 4-methoxy-3,5-dimethyl-6-((2R,3S)-2-methyl-3-((2E,4E)-4-methyl-5-((1R,2R,4S,5S)-1,2,4-trimethyl-3,6-dioxabicyclo(3.1.0)hexan-4-yl)penta-2,4-dien-2-yl)oxiran-2-yl)pyran-2-one, 4-Methoxy-3,5-dimethyl-6-((2R,3S)-2-methyl-3-((2E,4E)-4-methyl-5-((1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo(3.1.0)hex-2-yl)penta-2,4-dien-2-yl)oxiran-2-yl)-2H-pyran-2-one, 4-methoxy-3,5-dimethyl-6-((2R,3S)-2-methyl-3-((2E,4E)-4-methyl-5-((1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo(3.1.0)hexan-2-yl)penta-2,4-dien-2-yl)oxiran-2-yl)pyran-2-one, 4-methoxy-3,5-dimethyl-6-(2-methyl-3-(4-methyl-5-(2,4,5-trimethyl-3,6-dioxabicyclo(3.1.0)hexan-2-yl)penta-2,4-dien-2-yl)oxiran-2-yl)-2H-pyran-2-one, 4-methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1R,2R,4S,5S)-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one, 4-Methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-{(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hex-2-yl]penta-2,4-dien-2-yl}oxiran-2-yl]-2H-pyran-2-one, 4-methoxy-3,5-dimethyl-6-[2-methyl-3-(4-methyl-5-{2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}penta-2,4-dien-2-yl)oxiran-2-yl]-2H-pyran-2-one, SCHEMBL846397, CHEMBL512656, CHEBI:219886, DTXSID701045464, Q15427942 |
|---|---|
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSVLNARHSWZARV-FOOXNAEUSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.735 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.824 |
| Compound Name | Verrucosidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3743868000000012 |
| Inchi | InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3/b12-11+,13-10+/t16-,18+,21+,22+,23-,24-/m1/s1 |
| Smiles | C[C@@H]1[C@@]2([C@@H](O2)[C@](O1)(C)/C=C(\C)/C=C(\C)/[C@H]3[C@](O3)(C)C4=C(C(=C(C(=O)O4)C)OC)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Obtusifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heracleum Sphondylium (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients