(3S,5aR,6R,7aS,14aR,14bR)-6-(Acetyloxy)-1,2,3,6,7,7a,10,14,14a,14b-decahydro-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-5H-3,5a-epoxy-12H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one
| Internal ID | eab4d807-d99b-4d92-bfb7-fe38cb363045 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | [(1R,2R,4S,16R,17R,20S)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O9/c1-14-17-13-33-23(30)20(17)22(31-7)16-11-18-25(5)9-10-27(32-8)36-24(3,4)28(25,37-27)19(34-15(2)29)12-26(18,6)35-21(14)16/h18-19H,9-13H2,1-8H3/t18-,19-,25-,26+,27+,28-/m1/s1 |
| InChI Key | JVCNHGXAVMINTN-QBNAFFQBSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C28H36O9 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 81543-01-3 |
| DTXSID201002047 |
| NCGC00384842-01 |
| 12H-3,5a-Epoxy-5H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one,6-(acetyloxy)-1,2,3,6,7,7a,10,14,14a,14b-decahydro-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (3S,5aR,6R,7aS,14aR,14bR)- |
| 3,13-Dimethoxy-5,5,7a,9,14b-pentamethyl-12-oxo-1,2,3,7,7a,10,12,14,14a,14b-decahydro-5H,6H-3,5a-epoxyfuro[3,4-i]oxepino[4,3-a]xanthen-6-yl acetate |
| NCGC00384842-01_C28H36O9_(1R,2R,4S,16R,17R,20S)-13,20-Dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0~1,17~.0~4,16~.0~6,14~.0~8,12~]tricosa-6(14),7,12-trien-2-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.5752 | 57.52% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7888 | 78.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9413 | 94.13% |
| P-glycoprotein inhibitior | + | 0.7722 | 77.22% |
| P-glycoprotein substrate | - | 0.5521 | 55.21% |
| CYP3A4 substrate | + | 0.6980 | 69.80% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.7698 | 76.98% |
| CYP2C9 inhibition | - | 0.7300 | 73.00% |
| CYP2C19 inhibition | - | 0.6439 | 64.39% |
| CYP2D6 inhibition | - | 0.8720 | 87.20% |
| CYP1A2 inhibition | - | 0.6927 | 69.27% |
| CYP2C8 inhibition | + | 0.6941 | 69.41% |
| CYP inhibitory promiscuity | - | 0.8596 | 85.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8133 | 81.33% |
| Skin irritation | - | 0.8397 | 83.97% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4524 | 45.24% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4544 | 45.44% |
| Estrogen receptor binding | + | 0.8347 | 83.47% |
| Androgen receptor binding | + | 0.7353 | 73.53% |
| Thyroid receptor binding | + | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | + | 0.8219 | 82.19% |
| Aromatase binding | + | 0.8413 | 84.13% |
| PPAR gamma | + | 0.7724 | 77.24% |
| Honey bee toxicity | - | 0.7601 | 76.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 96.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.29% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.66% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.45% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.60% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.90% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.62% | 82.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.50% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.83% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.70% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.62% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.35% | 94.80% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.02% | 98.21% |
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 | 157977 |
| LOTUS | LTS0066000 |
| wikiData | Q77573550 |