12-O-Deacetylscalarafuran
| Internal ID | 79c78e9a-7247-498b-aeaa-a36f19c71646 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O2/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16-14-27-15-17(16)25(19,5)21(26)13-20(23)24/h14-15,18-21,26H,6-13H2,1-5H3/t18-,19-,20+,21+,23-,24-,25+/m0/s1 |
| InChI Key | UDGNYLDZHGKWLT-XTKXXMFCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O2 |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 33.40 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-13-ol |
| (5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro(2,1-e)(2)benzofuran-13-ol |
| RefChem:78272 |
| CHEMBL516899 |
| 5b,8,8,11a,13a-Pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-2-oxa-cyclopenta[a]chrysen-13-ol |
| chryseno[1,2-c]furan-13-ol, 4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-5b,8,8,11a,13a-pentamethyl-, (5aS,5bR,7aS,11aS,11bR,13R,13aS)- |
| InChI=1/C25H38O2/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16-14-27-15-17(16)25(19,5)21(26)13-20(23)24/h14-15,18-21,26H,6-13H2,1-5H3/t18-,19-,20+,21+,23-,24-,25+/m0/s |
| rel-(5aR,5bS,7aR,11aR,11bS,13S,13aR)-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-13-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6910 | 69.10% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5702 | 57.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8627 | 86.27% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9222 | 92.22% |
| P-glycoprotein inhibitior | - | 0.6425 | 64.25% |
| P-glycoprotein substrate | - | 0.8069 | 80.69% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 0.5698 | 56.98% |
| CYP2D6 substrate | + | 0.3685 | 36.85% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.8219 | 82.19% |
| CYP2C19 inhibition | - | 0.6200 | 62.00% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.5607 | 56.07% |
| CYP2C8 inhibition | + | 0.4458 | 44.58% |
| CYP inhibitory promiscuity | - | 0.7818 | 78.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5143 | 51.43% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.5843 | 58.43% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8402 | 84.02% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7563 | 75.63% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8581 | 85.81% |
| Acute Oral Toxicity (c) | III | 0.7322 | 73.22% |
| Estrogen receptor binding | + | 0.8413 | 84.13% |
| Androgen receptor binding | + | 0.5971 | 59.71% |
| Thyroid receptor binding | + | 0.7885 | 78.85% |
| Glucocorticoid receptor binding | + | 0.8158 | 81.58% |
| Aromatase binding | + | 0.7579 | 75.79% |
| PPAR gamma | + | 0.5837 | 58.37% |
| Honey bee toxicity | - | 0.8729 | 87.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 | 95.77% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.69% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.13% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.92% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.12% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.92% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.82% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.19% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 639668 |
| LOTUS | LTS0020477 |
| wikiData | Q105270348 |