Nootkastatin 1
PubChem CID: 11415828
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| Compound Synonyms | Nootkastatin 1, (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol, CHEMBL510002, 459826-62-1 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C21H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEZJULFFBNQVPA-XGHQBKJUSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.514 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.445 |
| Compound Name | Nootkastatin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.61175047826087 |
| Inchi | InChI=1S/C21H32O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5/h8-9,13,16-17,22H,7,10-12H2,1-6H3/t16-,17-,21+/m0/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Nootkatensis (Plant) Rel Props:Source_db:npass_chem_all