Furanocembranoid 3
PubChem CID: 44421679
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| Compound Synonyms | furanocembranoid 3, (4S,5E,7S,10R,11S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo(11.2.1)hexadeca-1(15),5,13(16)-triene-7,10,11-triol, (4S,5E,7S,10R,11S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol, CHEMBL388838 |
|---|---|
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,5E,7S,10R,11S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(15),5,13(16)-triene-7,10,11-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJQCZCWDLYWBEP-KAFAMHJCSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.118 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.103 |
| Compound Name | Furanocembranoid 3 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9672930666666675 |
| Inchi | InChI=1S/C20H32O4/c1-14(2)16-6-5-15-11-17(24-13-15)12-20(4,23)18(21)8-10-19(3,22)9-7-16/h7,9,11,13-14,16,18,21-23H,5-6,8,10,12H2,1-4H3/b9-7+/t16-,18-,19-,20+/m1/s1 |
| Smiles | CC(C)[C@@H]\1CCC2=COC(=C2)C[C@]([C@@H](CC[C@](/C=C1)(C)O)O)(C)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