7,8-(Epoxymethano)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)cyclobuta(5,6)benz(1,2-e)indole-3,4b-diol, 12-chloro-2,3,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2R,3R,4bR,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-
| Internal ID | 05130a57-1159-4eaa-ab43-2bf164fd3c8f |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,5S,8R,9R,11R,14R,15S,24S,26S,27S)-20-chloro-14,15,32,32-tetramethyl-23-methylidene-9-prop-1-en-2-yl-10,31-dioxa-17-azanonacyclo[24.4.2.02,15.05,14.06,11.016,30.018,29.021,28.024,27]dotriaconta-6,16(30),18,20,28-pentaene-5,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3/t18-,20+,22+,25-,26-,27+,31-,32+,35-,36-,37-/m1/s1 |
| InChI Key | BVVRIERIEDMORG-AKDSLBMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H44ClNO4 |
| Molecular Weight | 602.20 g/mol |
| Exact Mass | 601.2958866 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 7.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Penitrem C |
| 7,8-(Epoxymethano)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)cyclobuta(5,6)benz(1,2-e)indole-3,4b-diol, 12-chloro-2,3,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2R,3R,4bR,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)- |
| 37318-84-6 |
| TREMORTIN C |
| UNII-5GTV3VH5D6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.7958 | 79.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5200 | 52.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.8459 | 84.59% |
| P-glycoprotein inhibitior | + | 0.7059 | 70.59% |
| P-glycoprotein substrate | + | 0.6447 | 64.47% |
| CYP3A4 substrate | + | 0.7264 | 72.64% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.7349 | 73.49% |
| CYP3A4 inhibition | - | 0.8841 | 88.41% |
| CYP2C9 inhibition | - | 0.7805 | 78.05% |
| CYP2C19 inhibition | - | 0.7126 | 71.26% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | + | 0.6455 | 64.55% |
| CYP2C8 inhibition | + | 0.7945 | 79.45% |
| CYP inhibitory promiscuity | - | 0.5311 | 53.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4361 | 43.61% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | - | 0.7229 | 72.29% |
| Skin corrosion | - | 0.9131 | 91.31% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5183 | 51.83% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8076 | 80.76% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6177 | 61.77% |
| Acute Oral Toxicity (c) | III | 0.5455 | 54.55% |
| Estrogen receptor binding | + | 0.8029 | 80.29% |
| Androgen receptor binding | + | 0.7907 | 79.07% |
| Thyroid receptor binding | + | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.7490 | 74.90% |
| Aromatase binding | + | 0.7306 | 73.06% |
| PPAR gamma | + | 0.6663 | 66.63% |
| Honey bee toxicity | - | 0.7062 | 70.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 99.60% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.97% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.02% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.94% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.17% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.54% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.14% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.43% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.41% | 85.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.34% | 96.61% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.73% | 92.98% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.04% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.78% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.75% | 96.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.90% | 95.88% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.82% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.61% | 92.94% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.36% | 97.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.27% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.70% | 95.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.34% | 97.33% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.85% | 95.48% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.81% | 91.49% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.49% | 95.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.48% | 91.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.19% | 90.24% |
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 | 133082328 |
| LOTUS | LTS0026003 |
| wikiData | Q104946926 |