20,21-Dihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-dione
| Internal ID | f640d3dd-1243-4220-8452-e13386a36378 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 20,21-dihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-dione |
| SMILES (Canonical) | CC1CC2C(CCC3(C2(CCC4(C3C5C(C6=C(C(=C(C=C64)O)O)C)OC7=C(O5)C=C8C9=CCC2(C3CC(C(=O)CC3(CCC2(C9(C=CC8=C7C)C)C)C)C)C)C)C)C)(CC1=O)C |
| SMILES (Isomeric) | CC1CC2C(CCC3(C2(CCC4(C3C5C(C6=C(C(=C(C=C64)O)O)C)OC7=C(O5)C=C8C9=CCC2(C3CC(C(=O)CC3(CCC2(C9(C=CC8=C7C)C)C)C)C)C)C)C)C)(CC1=O)C |
| InChI | InChI=1S/C56H72O6/c1-29-23-41-49(5,27-38(29)58)17-20-55(11)48-47-46(43-32(4)44(60)37(57)26-36(43)51(48,7)19-21-53(41,55)9)62-45-31(3)33-13-15-52(8)35(34(33)25-40(45)61-47)14-16-54(10)42-24-30(2)39(59)28-50(42,6)18-22-56(52,54)12/h13-15,25-26,29-30,41-42,46-48,57,60H,16-24,27-28H2,1-12H3 |
| InChI Key | CCZAEQUGYKPALJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H72O6 |
| Molecular Weight | 841.20 g/mol |
| Exact Mass | 840.53289001 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 13.10 |
| Atomic LogP (AlogP) | 12.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 20,21-Dihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-dione](https://plantaedb.com/storage/docs/compounds/2023/11/65cd6920-8576-11ee-8ceb-051039869bd5.jpg "2D Structure of 20,21-Dihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | - | 0.8349 | 83.49% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8267 | 82.67% |
| OATP2B1 inhibitior | - | 0.8660 | 86.60% |
| OATP1B1 inhibitior | + | 0.8258 | 82.58% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9919 | 99.19% |
| P-glycoprotein inhibitior | + | 0.7917 | 79.17% |
| P-glycoprotein substrate | + | 0.7126 | 71.26% |
| CYP3A4 substrate | + | 0.7313 | 73.13% |
| CYP2C9 substrate | - | 0.7805 | 78.05% |
| CYP2D6 substrate | - | 0.7677 | 76.77% |
| CYP3A4 inhibition | - | 0.7768 | 77.68% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.8477 | 84.77% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | - | 0.5064 | 50.64% |
| CYP2C8 inhibition | + | 0.7780 | 77.80% |
| CYP inhibitory promiscuity | - | 0.9089 | 90.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6109 | 61.09% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.6444 | 64.44% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6966 | 69.66% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6537 | 65.37% |
| skin sensitisation | - | 0.8065 | 80.65% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9494 | 94.94% |
| Acute Oral Toxicity (c) | III | 0.4743 | 47.43% |
| Estrogen receptor binding | + | 0.7966 | 79.66% |
| Androgen receptor binding | + | 0.7821 | 78.21% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.8146 | 81.46% |
| Aromatase binding | + | 0.6974 | 69.74% |
| PPAR gamma | + | 0.7896 | 78.96% |
| Honey bee toxicity | - | 0.6989 | 69.89% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.38% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.17% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.98% | 93.40% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 94.77% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.36% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.85% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.19% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.34% | 99.23% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.87% | 95.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.66% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.28% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.18% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.93% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.55% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.40% | 99.15% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.19% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.73% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.80% | 97.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.44% | 91.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.32% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.21% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.14% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.70% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.85% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.49% | 90.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.34% | 95.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.01% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72769887 |
| LOTUS | LTS0265523 |
| wikiData | Q104953965 |