1',6,7',10,14-Pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one
| Internal ID | 30049a80-92dc-4f09-912d-9a51382e5eec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O2/c1-21-10-8-12-22(2)16-17-25-28(18-23(3)13-9-11-21)34-30(33)32(25)20-31(5)19-27(32)29-24(4)14-6-7-15-26(29)31/h7,11-12,15,18,24-25,27-28H,6,8-10,13-14,16-17,19-20H2,1-5H3 |
| InChI Key | KPWCVKYYCMRAQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H44O2 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 8.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1',6,7',10,14-Pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ea042b00-85d0-11ee-9f7a-673dd19cf7a6.jpg "2D Structure of 1',6,7',10,14-Pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.6004 | 60.04% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4136 | 41.36% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9676 | 96.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9914 | 99.14% |
| P-glycoprotein inhibitior | + | 0.9228 | 92.28% |
| P-glycoprotein substrate | - | 0.6600 | 66.00% |
| CYP3A4 substrate | + | 0.6813 | 68.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.8648 | 86.48% |
| CYP2C9 inhibition | - | 0.8493 | 84.93% |
| CYP2C19 inhibition | - | 0.5470 | 54.70% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | + | 0.6904 | 69.04% |
| CYP2C8 inhibition | + | 0.5175 | 51.75% |
| CYP inhibitory promiscuity | - | 0.8349 | 83.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5262 | 52.62% |
| Eye corrosion | - | 0.9586 | 95.86% |
| Eye irritation | - | 0.9607 | 96.07% |
| Skin irritation | + | 0.5133 | 51.33% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8330 | 83.30% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | + | 0.5311 | 53.11% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6148 | 61.48% |
| Acute Oral Toxicity (c) | III | 0.7110 | 71.10% |
| Estrogen receptor binding | + | 0.7182 | 71.82% |
| Androgen receptor binding | + | 0.6958 | 69.58% |
| Thyroid receptor binding | + | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.8187 | 81.87% |
| Aromatase binding | + | 0.6140 | 61.40% |
| PPAR gamma | + | 0.5852 | 58.52% |
| Honey bee toxicity | - | 0.8318 | 83.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.52% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.35% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.02% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.68% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.12% | 93.40% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.31% | 86.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.73% | 93.99% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.47% | 95.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
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 | 72792342 |
| LOTUS | LTS0187395 |
| wikiData | Q105144405 |