Thiersindole A
PubChem CID: 10884008
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| Compound Synonyms | Thiersindole A, (3aS,4S,6aS,7R,8S,10aR)-7-(1H-indol-3-ylmethyl)-3a,7,8-trimethyl-1-propan-2-yl-3,4,5,6,6a,8,9,10-octahydrocyclopenta[j]naphthalen-4-ol, (3aS,4S,6aS,7R,8S,10aR)-7-(1H-indol-3-ylmethyl)-3a,7,8-trimethyl-1-propan-2-yl-3,4,5,6,6a,8,9,10-octahydrocyclopenta(j)naphthalen-4-ol, CHEBI:205029, 610317-20-9 |
|---|---|
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS,4S,6aS,7R,8S,10aR)-7-(1H-indol-3-ylmethyl)-3a,7,8-trimethyl-1-propan-2-yl-3,4,5,6,6a,8,9,10-octahydrocyclopenta[j]naphthalen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C28H39NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAHNOUCHTJTZRF-HCCSKZQKSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -5.546 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.924 |
| Compound Name | Thiersindole A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.303 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 405.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8014812000000004 |
| Inchi | InChI=1S/C28H39NO/c1-18(2)22-13-14-27(5)25(30)11-10-24-26(4,19(3)12-15-28(22,24)27)16-20-17-29-23-9-7-6-8-21(20)23/h6-9,13,17-19,24-25,29-30H,10-12,14-16H2,1-5H3/t19-,24-,25-,26+,27+,28-/m0/s1 |
| Smiles | C[C@H]1CC[C@]23[C@H]([C@]1(C)CC4=CNC5=CC=CC=C54)CC[C@@H]([C@]2(CC=C3C(C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Legendrei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients