Furanocembranoid 4
PubChem CID: 44421682
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| Compound Synonyms | furanocembranoid 4, (1S,3S,4R,7S,8E,10S)-3,4,7-trihydroxy-3,7-dimethyl-10-propan-2-yl-15-oxabicyclo(11.2.1)hexadeca-8,13(16)-dien-14-one, (1S,3S,4R,7S,8E,10S)-3,4,7-trihydroxy-3,7-dimethyl-10-propan-2-yl-15-oxabicyclo[11.2.1]hexadeca-8,13(16)-dien-14-one, (4S,5E,7S,10R,11S,13S)-7,10,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo(11.2.1)hexadeca-1(16),5-dien-15-one, (4S,5E,7S,10R,11S,13S)-7,10,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one, CHEMBL436533 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,5E,7S,10R,11S,13S)-7,10,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZXUDZQNLOBXDTI-CLCGKSASSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.474 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.436 |
| Compound Name | Furanocembranoid 4 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.496520200000001 |
| Inchi | InChI=1S/C20H32O5/c1-13(2)14-5-6-15-11-16(25-18(15)22)12-20(4,24)17(21)8-10-19(3,23)9-7-14/h7,9,11,13-14,16-17,21,23-24H,5-6,8,10,12H2,1-4H3/b9-7+/t14-,16-,17-,19-,20+/m1/s1 |
| Smiles | CC(C)[C@@H]\1CCC2=C[C@H](C[C@]([C@@H](CC[C@](/C=C1)(C)O)O)(C)O)OC2=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Oblongifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all