(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,10R,11aR,11bR)-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,10-diol
| Internal ID | ffae3230-4c7e-487e-89f8-b4ae7ed5fbb9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Jerveratrum-type alkaloids |
| IUPAC Name | (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,10R,11aR,11bR)-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,10-diol |
| SMILES (Canonical) | CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C=C4C3(C)O)C)O)C)NC1 |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C=C4[C@@]3(C)O)C)O)C)NC1 |
| InChI | InChI=1S/C27H41NO3/c1-15-11-23-24(28-14-15)16(2)27(31-23)10-8-20-19-6-5-17-12-18(29)7-9-25(17,3)21(19)13-22(20)26(27,4)30/h5,13,15-16,18-21,23-24,28-30H,6-12,14H2,1-4H3/t15-,16+,18-,19-,20-,21-,23+,24-,25-,26+,27+/m0/s1 |
| InChI Key | LJSWNKCFSXCFOR-KDVCKOBUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H41NO3 |
| Molecular Weight | 427.60 g/mol |
| Exact Mass | 427.30864417 g/mol |
| Topological Polar Surface Area (TPSA) | 61.70 Ų |
| XlogP | 2.70 |
| BDBM50090179 |
![2D Structure of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,10R,11aR,11bR)-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5d4f6c10-85f8-11ee-a226-8da4f1151cbd.jpg "2D Structure of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,10R,11aR,11bR)-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,10-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.36% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.78% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.94% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 89.70% | 97.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.07% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.62% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.56% | 95.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.34% | 98.35% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.45% | 97.79% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.92% | 91.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.29% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.84% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.55% | 97.21% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.35% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.59% | 97.14% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.25% | 95.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Veratrum nigrum |
| PubChem | 122178948 |
| LOTUS | LTS0126910 |
| wikiData | Q105152753 |