Decaturin D
PubChem CID: 11178957
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| Compound Synonyms | decaturin D, (2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro(3H-furo(3,2-c)pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene)-2',4-dione, (2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione, CHEMBL479323, CHEBI:225642, (2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-uro[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione, 849339-60-2 |
|---|---|
| Topological Polar Surface Area | 65.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H35NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHYSWFBBMLPXFU-XBRQCBKPSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.634 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.936 |
| Compound Name | Decaturin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 473.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 473.257 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 473.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.665114885714288 |
| Inchi | InChI=1S/C30H35NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-24H,9-13,16H2,1-5H3/t23-,24+,28-,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@]3(CCC(=O)C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C=C(OC5=O)C6=CN=CC=C6)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Canadensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Legendrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:npass_chem_all