Dendrocrepin
PubChem CID: 615602
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| Compound Synonyms | Dendrocrepin, Dendrocrepine, CHEMBL3786838, JPVGVKCBHJUCQQ-UHFFFAOYSA-N, 1,3-Bis(6-hydroxy-7-methyl-6-phenyloctahydro-5-indolizinyl)acetone #, 2-Propanone, 1,3-bis(octahydro-6-hydroxy-7-methyl-6-phenyl-5-indolizinyl)-, (5.alpha.,6.beta.,7.beta.,8a.alpha.)-[5'R*-(5'.alpha.,6'.beta.,7'.beta.,8'a.alpha.)]-(.+/-.)- |
|---|---|
| Topological Polar Surface Area | 64.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-bis(6-hydroxy-7-methyl-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizin-5-yl)propan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C33H44N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPVGVKCBHJUCQQ-UHFFFAOYSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -3.566 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.084 |
| Compound Name | Dendrocrepin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.602985410526317 |
| Inchi | InChI=1S/C33H44N2O3/c1-23-19-27-15-9-17-34(27)30(32(23,37)25-11-5-3-6-12-25)21-29(36)22-31-33(38,26-13-7-4-8-14-26)24(2)20-28-16-10-18-35(28)31/h3-8,11-14,23-24,27-28,30-31,37-38H,9-10,15-22H2,1-2H3 |
| Smiles | CC1CC2CCCN2C(C1(C3=CC=CC=C3)O)CC(=O)CC4C(C(CC5N4CCC5)C)(C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients