6,8,21,23,27,28-Hexahydroxy-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-4,11,15,30-tetrone
| Internal ID | 832d8bf7-a743-4e33-925a-4740a7312922 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 6,8,21,23,27,28-hexahydroxy-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-4,11,15,30-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H43NO11/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/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45) |
| InChI Key | NCODPHFFVLKXKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H43NO11 |
| Molecular Weight | 653.70 g/mol |
| Exact Mass | 653.28361119 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,8,21,23,27,28-Hexahydroxy-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-4,11,15,30-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/52c54e30-8301-11ee-a3dd-7b35d52824bf.jpg "2D Structure of 6,8,21,23,27,28-Hexahydroxy-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-4,11,15,30-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | - | 0.8472 | 84.72% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5312 | 53.12% |
| OATP2B1 inhibitior | - | 0.5496 | 54.96% |
| OATP1B1 inhibitior | + | 0.7817 | 78.17% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8128 | 81.28% |
| P-glycoprotein inhibitior | + | 0.6529 | 65.29% |
| P-glycoprotein substrate | + | 0.6038 | 60.38% |
| CYP3A4 substrate | + | 0.6746 | 67.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| 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 | + | 0.4756 | 47.56% |
| 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 | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | + | 0.7063 | 70.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6576 | 65.76% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6575 | 65.75% |
| Acute Oral Toxicity (c) | III | 0.5672 | 56.72% |
| Estrogen receptor binding | + | 0.7607 | 76.07% |
| Androgen receptor binding | + | 0.7371 | 73.71% |
| Thyroid receptor binding | + | 0.5416 | 54.16% |
| Glucocorticoid receptor binding | + | 0.7033 | 70.33% |
| Aromatase binding | + | 0.5286 | 52.86% |
| PPAR gamma | + | 0.7387 | 73.87% |
| Honey bee toxicity | - | 0.7863 | 78.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 98.19% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.97% | 83.57% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.87% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.92% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.71% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.40% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.18% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.48% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.87% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.76% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.53% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.24% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.11% | 90.71% |
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 | 25203787 |
| LOTUS | LTS0106161 |
| wikiData | Q104172299 |