Similan A
PubChem CID: 44556882
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| Compound Synonyms | similan A, (1R,2S,4S,10S,11S,13R,14S,19S)-10-methoxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo(11.8.0.02,11.05,9.014,19)henicosa-5(9),6-dien-4-ol, (1R,2S,4S,10S,11S,13R,14S,19S)-10-methoxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-4-ol, CHEMBL1079330 |
|---|---|
| Topological Polar Surface Area | 42.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4S,10S,11S,13R,14S,19S)-10-methoxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C26H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRMQROGLXJNWRO-WOHKTHDMSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -5.372 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.798 |
| Compound Name | Similan A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.348024806896552 |
| Inchi | InChI=1S/C26H40O3/c1-23(2)10-7-11-24(3)18(23)8-12-25(4)19-14-17(27)16-9-13-29-21(16)22(28-6)26(19,5)15-20(24)25/h9,13,17-20,22,27H,7-8,10-12,14-15H2,1-6H3/t17-,18-,19-,20+,22+,24-,25-,26-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@]4([C@H]3C[C@@H](C5=C([C@H]4OC)OC=C5)O)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Adinocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Aurea (Plant) Rel Props:Source_db:cmaup_ingredients