5b-Hydroxy-2,2,13b,13c-tetramethyl-9-(2-methylbut-3-en-2-yl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-4h-3,15a-epoxy(1)benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one
| Internal ID | e1844668-0fd9-4e62-b74d-6d4c263b8ce0 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3 |
| InChI Key | YVDJBQQJIDPRKP-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C32H39NO4 |
| Molecular Weight | 501.70 g/mol |
| Exact Mass | 501.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| NSC629669 |
| DTXSID70990787 |
| 4H-3,15a-Epoxy-1-benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one, 9-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, [3R-(3.alpha.,5b.alpha.,7a.beta.,13b.alpha.,13c.beta.,15a.alpha.)]- |
| AKOS040761314 |
| 1,1-dimethylallyl-hydroxy-tetramethyl-[?]one |
| 19-Hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.7241 | 72.41% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5026 | 50.26% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.8911 | 89.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9780 | 97.80% |
| P-glycoprotein inhibitior | + | 0.7193 | 71.93% |
| P-glycoprotein substrate | + | 0.5854 | 58.54% |
| CYP3A4 substrate | + | 0.7069 | 70.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.8333 | 83.33% |
| CYP2C9 inhibition | - | 0.8479 | 84.79% |
| CYP2C19 inhibition | - | 0.8469 | 84.69% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | + | 0.7647 | 76.47% |
| CYP2C8 inhibition | + | 0.7309 | 73.09% |
| CYP inhibitory promiscuity | - | 0.7808 | 78.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4932 | 49.32% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9283 | 92.83% |
| Skin irritation | - | 0.6716 | 67.16% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4031 | 40.31% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5985 | 59.85% |
| skin sensitisation | - | 0.7992 | 79.92% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5485 | 54.85% |
| Estrogen receptor binding | + | 0.8295 | 82.95% |
| Androgen receptor binding | + | 0.7482 | 74.82% |
| Thyroid receptor binding | + | 0.7627 | 76.27% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | + | 0.7846 | 78.46% |
| PPAR gamma | + | 0.7450 | 74.50% |
| Honey bee toxicity | - | 0.7769 | 77.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 98.75% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.53% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.79% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.67% | 97.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.45% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.30% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.18% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.10% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.92% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.16% | 88.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.10% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.69% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.57% | 92.94% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.57% | 94.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.24% | 93.03% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.75% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.11% | 97.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.75% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.80% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.32% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.26% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.02% | 94.75% |
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 | 107718 |
| LOTUS | LTS0261635 |
| wikiData | Q104202120 |