Hupehenisine
PubChem CID: 176013
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| Compound Synonyms | Hupehenisine, 105814-56-0, Hupehanisine, DIHYDROJERVINE, (3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one, CHEMBL2296486, DTXSID50909751, 22,27-Imino-17,23-ozido-5,6-dihydrojerv-12-en-11-oxo-3-ol, (3beta,5alpha,23beta)-17,23-Epoxy-5,6-dihydro-3-hydroxyveratraman-11-one, 3-Hydroxy-5,6-dihydro-17,23-epoxyveratraman-11-one, Veratraman-11-one, 17,23-epoxy-5,6-dihydro-3-hydroxy-, (3beta,5alpha,23beta)- |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C27H41NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQGYDJYDIWCHOB-YPPUOXSUSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Hupehenisine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.309 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 427.309 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 427.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.841199800000001 |
| Inchi | InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/t14-,16+,17-,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients