dimethyl (3S,4R,5R,8S,11R,13R,14S,17R,24R,29R,32S,33R,35R,38S,41R,42R)-20,21-dihydroxy-5,8,11,14,17,22,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.029,42.032,41.033,38]hexatetraconta-1(26),18,20,22,27,45-hexaene-11,35-dicarboxylate
| Internal ID | c3662eee-0a9a-474a-aa7f-16b0afa86d35 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | dimethyl (3S,4R,5R,8S,11R,13R,14S,17R,24R,29R,32S,33R,35R,38S,41R,42R)-20,21-dihydroxy-5,8,11,14,17,22,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.029,42.032,41.033,38]hexatetraconta-1(26),18,20,22,27,45-hexaene-11,35-dicarboxylate |
| SMILES (Canonical) | CC1=C2CCC3C(C2=CC4=C1OC5C(O4)C6=C(C(=C(C=C6C7(C5C8(CCC9(CCC(CC9C8(CC7)C)(C)C(=O)OC)C)C)C)O)O)C)(CCC1(C3(CCC2(C1CC(CC2)(C)C(=O)OC)C)C)C)C |
| SMILES (Isomeric) | CC1=C2CC[C@H]3[C@](C2=CC4=C1O[C@@H]5[C@H](O4)C6=C(C(=C(C=C6[C@]7([C@H]5[C@]8(CC[C@]9(CC[C@@](C[C@H]9[C@@]8(CC7)C)(C)C(=O)OC)C)C)C)O)O)C)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)OC)C)C)C)C |
| InChI | InChI=1S/C60H84O8/c1-33-35-15-16-40-55(7,23-27-58(10)41-31-53(5,49(63)65-13)19-17-51(41,3)21-25-57(40,58)9)36(35)30-39-45(33)68-47-46(67-39)43-34(2)44(62)38(61)29-37(43)56(8)24-28-59(11)42-32-54(6,50(64)66-14)20-18-52(42,4)22-26-60(59,12)48(47)56/h29-30,40-42,46-48,61-62H,15-28,31-32H2,1-14H3/t40-,41+,42+,46+,47+,48-,51+,52+,53+,54+,55-,56-,57+,58-,59-,60+/m0/s1 |
| InChI Key | XKRWMOJYANCSET-HAJUMQQYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C60H84O8 |
| Molecular Weight | 933.30 g/mol |
| Exact Mass | 932.61661963 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 15.70 |
| Atomic LogP (AlogP) | 13.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of dimethyl (3S,4R,5R,8S,11R,13R,14S,17R,24R,29R,32S,33R,35R,38S,41R,42R)-20,21-dihydroxy-5,8,11,14,17,22,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.029,42.032,41.033,38]hexatetraconta-1(26),18,20,22,27,45-hexaene-11,35-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5d04c390-8177-11ee-8757-8fe160fb4482.jpg "2D Structure of dimethyl (3S,4R,5R,8S,11R,13R,14S,17R,24R,29R,32S,33R,35R,38S,41R,42R)-20,21-dihydroxy-5,8,11,14,17,22,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.029,42.032,41.033,38]hexatetraconta-1(26),18,20,22,27,45-hexaene-11,35-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8502 | 85.02% |
| Caco-2 | - | 0.8421 | 84.21% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8083 | 80.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9762 | 97.62% |
| P-glycoprotein inhibitior | + | 0.7749 | 77.49% |
| P-glycoprotein substrate | + | 0.5465 | 54.65% |
| CYP3A4 substrate | + | 0.7173 | 71.73% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7085 | 70.85% |
| CYP3A4 inhibition | - | 0.8883 | 88.83% |
| CYP2C9 inhibition | - | 0.9487 | 94.87% |
| CYP2C19 inhibition | - | 0.9041 | 90.41% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.5720 | 57.20% |
| CYP2C8 inhibition | + | 0.8150 | 81.50% |
| CYP inhibitory promiscuity | - | 0.9719 | 97.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.7443 | 74.43% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3816 | 38.16% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6705 | 67.05% |
| skin sensitisation | - | 0.9147 | 91.47% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8774 | 87.74% |
| Acute Oral Toxicity (c) | III | 0.5333 | 53.33% |
| Estrogen receptor binding | + | 0.7800 | 78.00% |
| Androgen receptor binding | + | 0.7707 | 77.07% |
| Thyroid receptor binding | + | 0.6141 | 61.41% |
| Glucocorticoid receptor binding | + | 0.7777 | 77.77% |
| Aromatase binding | + | 0.6536 | 65.36% |
| PPAR gamma | + | 0.7818 | 78.18% |
| Honey bee toxicity | - | 0.7396 | 73.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 99.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 95.58% | 91.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.37% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.00% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.74% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.36% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.25% | 96.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.12% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.78% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.96% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.10% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.01% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.86% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.64% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.61% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.39% | 94.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.40% | 93.18% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.06% | 82.69% |
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 | 162969459 |
| LOTUS | LTS0020944 |
| wikiData | Q105329681 |