(3S,4Z,4aS,8R,8aS)-4-[2-[(3S,5aS,6S,7S,9aS)-3,7-dihydroxy-2,2,5a-trimethyl-3,4,5,6,7,8,9,9a-octahydrobenzo[b]oxepin-6-yl]ethylidene]-8-hydroxy-3,5,5-trimethyl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one
| Internal ID | 13f3db13-d633-4311-bbe2-0d29a64202a0 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (3S,4Z,4aS,8R,8aS)-4-[2-[(3S,5aS,6S,7S,9aS)-3,7-dihydroxy-2,2,5a-trimethyl-3,4,5,6,7,8,9,9a-octahydrobenzo[b]oxepin-6-yl]ethylidene]-8-hydroxy-3,5,5-trimethyl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one |
| SMILES (Canonical) | CC1C(=O)CC2C(CCC(C2C1=CCC3C(CCC4C3(CCC(C(O4)(C)C)O)C)O)(C)C)O |
| SMILES (Isomeric) | C[C@@H]\1C(=O)C[C@@H]2[C@@H](CCC([C@H]2/C1=C/C[C@@H]3[C@H](CC[C@H]4[C@]3(CC[C@@H](C(O4)(C)C)O)C)O)(C)C)O |
| InChI | InChI=1S/C28H46O5/c1-16-17(25-18(15-22(16)31)20(29)11-13-26(25,2)3)7-8-19-21(30)9-10-24-28(19,6)14-12-23(32)27(4,5)33-24/h7,16,18-21,23-25,29-30,32H,8-15H2,1-6H3/b17-7+/t16-,18+,19+,20+,21-,23-,24-,25-,28-/m0/s1 |
| InChI Key | ABGNAICVJIMFGN-XVOYISEWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H46O5 |
| Molecular Weight | 462.70 g/mol |
| Exact Mass | 462.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3S,4Z,4aS,8R,8aS)-4-[2-[(3S,5aS,6S,7S,9aS)-3,7-dihydroxy-2,2,5a-trimethyl-3,4,5,6,7,8,9,9a-octahydrobenzo[b]oxepin-6-yl]ethylidene]-8-hydroxy-3,5,5-trimethyl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ccf70be0-85f9-11ee-9786-73a494b9b75a.jpg "2D Structure of (3S,4Z,4aS,8R,8aS)-4-[2-[(3S,5aS,6S,7S,9aS)-3,7-dihydroxy-2,2,5a-trimethyl-3,4,5,6,7,8,9,9a-octahydrobenzo[b]oxepin-6-yl]ethylidene]-8-hydroxy-3,5,5-trimethyl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5811 | 58.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7167 | 71.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8685 | 86.85% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5748 | 57.48% |
| P-glycoprotein inhibitior | - | 0.6255 | 62.55% |
| P-glycoprotein substrate | - | 0.5489 | 54.89% |
| CYP3A4 substrate | + | 0.6962 | 69.62% |
| CYP2C9 substrate | - | 0.8273 | 82.73% |
| CYP2D6 substrate | - | 0.7726 | 77.26% |
| CYP3A4 inhibition | - | 0.5742 | 57.42% |
| CYP2C9 inhibition | - | 0.8186 | 81.86% |
| CYP2C19 inhibition | - | 0.7502 | 75.02% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | - | 0.6065 | 60.65% |
| CYP inhibitory promiscuity | - | 0.8491 | 84.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6984 | 69.84% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9497 | 94.97% |
| Skin irritation | + | 0.5201 | 52.01% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.6061 | 60.61% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4451 | 44.51% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5828 | 58.28% |
| skin sensitisation | - | 0.6503 | 65.03% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6725 | 67.25% |
| Acute Oral Toxicity (c) | III | 0.6334 | 63.34% |
| Estrogen receptor binding | + | 0.8413 | 84.13% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | + | 0.6220 | 62.20% |
| Glucocorticoid receptor binding | + | 0.8328 | 83.28% |
| Aromatase binding | + | 0.7162 | 71.62% |
| PPAR gamma | - | 0.5113 | 51.13% |
| Honey bee toxicity | - | 0.7545 | 75.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.74% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.97% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.76% | 95.92% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.60% | 97.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.34% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 163188799 |
| LOTUS | LTS0128786 |
| wikiData | Q104908603 |