(1R,3R,5'S,6S,6'S,8S,9Z,14R,15R,17R,18R,19R,20S,21E,25R,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
| Internal ID | d5009836-6ee2-4180-a08e-45c37090de8b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3R,5'S,6S,6'S,8S,9Z,14R,15R,17R,18R,19R,20S,21E,25R,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H68O12/c1-8-29(41)19-31-25(3)13-17-39(51-31)21-32-27(5)33(52-39)22-40(48)28(18-24(2)23-49-40)12-10-9-11-15-37(6,46)34(43)20-30(42)26(4)36(45)38(7,47)16-14-35(44)50-32/h10,12,14,16,24-34,36,41-43,45-48H,8-9,11,13,15,17-23H2,1-7H3/b12-10-,16-14+/t24-,25-,26+,27-,28+,29+,30+,31-,32+,33+,34+,36+,37+,38-,39+,40+/m0/s1 |
| InChI Key | BNVZCZJOQPRHLO-GPQMWAJWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C40H68O12 |
| Molecular Weight | 741.00 g/mol |
| Exact Mass | 740.47107760 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,3R,5'S,6S,6'S,8S,9Z,14R,15R,17R,18R,19R,20S,21E,25R,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/5d2de710-85aa-11ee-a19a-5ba14daecae6.jpg "2D Structure of (1R,3R,5'S,6S,6'S,8S,9Z,14R,15R,17R,18R,19R,20S,21E,25R,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6869 | 68.69% |
| Caco-2 | - | 0.8645 | 86.45% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7573 | 75.73% |
| OATP2B1 inhibitior | - | 0.8655 | 86.55% |
| OATP1B1 inhibitior | + | 0.8242 | 82.42% |
| OATP1B3 inhibitior | - | 0.2908 | 29.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8998 | 89.98% |
| P-glycoprotein inhibitior | + | 0.7477 | 74.77% |
| P-glycoprotein substrate | + | 0.7208 | 72.08% |
| CYP3A4 substrate | + | 0.7119 | 71.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.8017 | 80.17% |
| CYP2C9 inhibition | - | 0.9380 | 93.80% |
| CYP2C19 inhibition | - | 0.8996 | 89.96% |
| CYP2D6 inhibition | - | 0.9603 | 96.03% |
| CYP1A2 inhibition | - | 0.9226 | 92.26% |
| CYP2C8 inhibition | + | 0.6093 | 60.93% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6857 | 68.57% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.5637 | 56.37% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6412 | 64.12% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5327 | 53.27% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7806 | 78.06% |
| Acute Oral Toxicity (c) | III | 0.5112 | 51.12% |
| Estrogen receptor binding | + | 0.7391 | 73.91% |
| Androgen receptor binding | + | 0.7391 | 73.91% |
| Thyroid receptor binding | - | 0.5328 | 53.28% |
| Glucocorticoid receptor binding | + | 0.7172 | 71.72% |
| Aromatase binding | + | 0.6051 | 60.51% |
| PPAR gamma | + | 0.7035 | 70.35% |
| Honey bee toxicity | - | 0.7524 | 75.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5018 | 50.18% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.71% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.51% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.41% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.42% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.26% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.00% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.98% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.59% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.60% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.08% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.75% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.71% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.03% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.56% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.46% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.23% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.90% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.76% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.70% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.43% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 83.28% | 96.01% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.13% | 98.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.99% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.37% | 97.14% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.19% | 91.38% |
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 | 139588960 |
| LOTUS | LTS0165290 |
| wikiData | Q104395143 |