6,8,21,23,28-Pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,27,30-pentone
| Internal ID | 88fd9138-9661-496d-b077-c660643c5409 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,27,30-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45) |
| InChI Key | OPAMTDKYMHWYPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H41NO11 |
| Molecular Weight | 651.70 g/mol |
| Exact Mass | 651.26796112 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,8,21,23,28-Pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,27,30-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/c2b99ee0-8594-11ee-ba2e-d1d710af2b94.jpg "2D Structure of 6,8,21,23,28-Pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,27,30-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | - | 0.8539 | 85.39% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5312 | 53.12% |
| OATP2B1 inhibitior | + | 0.5894 | 58.94% |
| OATP1B1 inhibitior | + | 0.8068 | 80.68% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8509 | 85.09% |
| P-glycoprotein inhibitior | + | 0.6688 | 66.88% |
| P-glycoprotein substrate | + | 0.6595 | 65.95% |
| CYP3A4 substrate | + | 0.6621 | 66.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.7140 | 71.40% |
| CYP2C19 inhibition | - | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.8920 | 89.20% |
| CYP1A2 inhibition | - | 0.6716 | 67.16% |
| CYP2C8 inhibition | + | 0.4658 | 46.58% |
| CYP inhibitory promiscuity | - | 0.7056 | 70.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9418 | 94.18% |
| Carcinogenicity (trinary) | Danger | 0.4705 | 47.05% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | + | 0.6163 | 61.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3890 | 38.90% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7408 | 74.08% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6029 | 60.29% |
| Acute Oral Toxicity (c) | III | 0.5672 | 56.72% |
| Estrogen receptor binding | + | 0.7661 | 76.61% |
| Androgen receptor binding | + | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.5459 | 54.59% |
| Glucocorticoid receptor binding | + | 0.6902 | 69.02% |
| Aromatase binding | - | 0.5055 | 50.55% |
| PPAR gamma | + | 0.7344 | 73.44% |
| Honey bee toxicity | - | 0.7668 | 76.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8384 | 83.84% |
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 | 97.23% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.58% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.63% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.10% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.57% | 94.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.85% | 95.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.04% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.40% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.90% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.63% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.80% | 96.67% |
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 | 73718463 |
| LOTUS | LTS0109816 |
| wikiData | Q104193580 |