(1S,2S,3S,10S,11S,13R,15E,20R,23S,24S,25R,27R,29R)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.13,27.110,13.02,20.020,25]triaconta-6,8,15-triene-5,17-dione
| Internal ID | 11b3d0b1-5d84-4065-ad54-a7614ad99845 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2S,3S,10S,11S,13R,15E,20R,23S,24S,25R,27R,29R)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.13,27.110,13.02,20.020,25]triaconta-6,8,15-triene-5,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O10/c1-15-11-20(31)35-14-28-10-9-26(3,33)17-13-29(34)25(39-23(17)28)22(32)24(27(28,29)4)38-19(30)8-6-5-7-18-16(2)36-21(12-15)37-18/h5-8,11,16-18,21-25,32-34H,9-10,12-14H2,1-4H3/b7-5?,8-6?,15-11+/t16-,17-,18-,21+,22+,23+,24+,25+,26-,27+,28+,29+/m0/s1 |
| InChI Key | HWKRKZKQSUCWKS-UCARJYNLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O10 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,10S,11S,13R,15E,20R,23S,24S,25R,27R,29R)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.13,27.110,13.02,20.020,25]triaconta-6,8,15-triene-5,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/13c19200-86bd-11ee-9224-1d5d6e2f1501.jpg "2D Structure of (1S,2S,3S,10S,11S,13R,15E,20R,23S,24S,25R,27R,29R)-1,23,29-trihydroxy-2,11,15,23-tetramethyl-4,12,18,26,30-pentaoxahexacyclo[22.3.1.13,27.110,13.02,20.020,25]triaconta-6,8,15-triene-5,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9401 | 94.01% |
| Caco-2 | - | 0.7921 | 79.21% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7531 | 75.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8699 | 86.99% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6520 | 65.20% |
| BSEP inhibitior | + | 0.8851 | 88.51% |
| P-glycoprotein inhibitior | + | 0.6691 | 66.91% |
| P-glycoprotein substrate | + | 0.7148 | 71.48% |
| CYP3A4 substrate | + | 0.7018 | 70.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.8855 | 88.55% |
| CYP2C9 inhibition | - | 0.8943 | 89.43% |
| CYP2C19 inhibition | - | 0.9386 | 93.86% |
| CYP2D6 inhibition | - | 0.9543 | 95.43% |
| CYP1A2 inhibition | - | 0.9104 | 91.04% |
| CYP2C8 inhibition | - | 0.5745 | 57.45% |
| CYP inhibitory promiscuity | - | 0.9655 | 96.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4959 | 49.59% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | + | 0.5992 | 59.92% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6747 | 67.47% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5731 | 57.31% |
| skin sensitisation | - | 0.8952 | 89.52% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | I | 0.4044 | 40.44% |
| Estrogen receptor binding | + | 0.7975 | 79.75% |
| Androgen receptor binding | + | 0.7158 | 71.58% |
| Thyroid receptor binding | - | 0.4924 | 49.24% |
| Glucocorticoid receptor binding | + | 0.7280 | 72.80% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.5682 | 56.82% |
| Honey bee toxicity | - | 0.6659 | 66.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.81% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.76% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.97% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.47% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.66% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.57% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.16% | 97.21% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.17% | 96.39% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.02% | 86.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.14% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.04% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.82% | 93.40% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.10% | 85.30% |
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 | 163192988 |
| LOTUS | LTS0166970 |
| wikiData | Q105034686 |