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[2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]-3-hydroxypropyl] 2-[2-hydroxy-3,5-dimethyl-6-(3-oxohexan-2-yl)oxan-2-yl]propanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 3b52436b-e801-4580-8ae9-19ec2178d784
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name [2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]-3-hydroxypropyl] 2-[2-hydroxy-3,5-dimethyl-6-(3-oxohexan-2-yl)oxan-2-yl]propanoate
SMILES (Canonical) CCCC(=O)C(C)C1C(CC(C(O1)(C(C)C(=O)OCC(CO)C2CCC3(C2=CCC(C4C(CC(C4C3)CO)O)(C)O)C)O)C)C
SMILES (Isomeric) CCCC(=O)C(C)C1C(CC(C(O1)(C(C)C(=O)OCC(CO)[C@H]2CC[C@]3(C2=CC[C@]([C@@H]4[C@@H](C[C@H]([C@H]4C3)CO)O)(C)O)C)O)C)C
InChI InChI=1S/C36H60O9/c1-8-9-29(39)22(4)32-20(2)14-21(3)36(43,45-32)23(5)33(41)44-19-25(18-38)26-10-12-34(6)16-27-24(17-37)15-30(40)31(27)35(7,42)13-11-28(26)34/h11,20-27,30-32,37-38,40,42-43H,8-10,12-19H2,1-7H3/t20?,21?,22?,23?,24-,25?,26+,27+,30+,31-,32?,34+,35-,36?/m0/s1
InChI Key NPSOXCKRBLCHIK-SKYYPYFYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O9
Molecular Weight 636.90 g/mol
Exact Mass 636.42373349 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[(1R,3R,6R,10S,11S,12R,14R)-10,12-dihydroxy-14-(hydroxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradec-7-enyl]-3-hydroxypropyl] 2-[2-hydroxy-3,5-dimethyl-6-(3-oxohexan-2-yl)oxan-2-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9451 94.51%
Caco-2 - 0.8301 83.01%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7735 77.35%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8529 85.29%
P-glycoprotein inhibitior + 0.7276 72.76%
P-glycoprotein substrate + 0.7630 76.30%
CYP3A4 substrate + 0.7289 72.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8752 87.52%
CYP3A4 inhibition - 0.5875 58.75%
CYP2C9 inhibition - 0.8523 85.23%
CYP2C19 inhibition - 0.8958 89.58%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.8240 82.40%
CYP2C8 inhibition + 0.6340 63.40%
CYP inhibitory promiscuity - 0.8732 87.32%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6702 67.02%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9211 92.11%
Skin irritation + 0.5105 51.05%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6781 67.81%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6483 64.83%
skin sensitisation - 0.9215 92.15%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8691 86.91%
Acute Oral Toxicity (c) III 0.4995 49.95%
Estrogen receptor binding + 0.7580 75.80%
Androgen receptor binding + 0.7539 75.39%
Thyroid receptor binding - 0.5811 58.11%
Glucocorticoid receptor binding + 0.7393 73.93%
Aromatase binding + 0.6844 68.44%
PPAR gamma + 0.6002 60.02%
Honey bee toxicity - 0.7032 70.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9567 95.67%

Targets

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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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.63% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.97% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.55% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.40% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.44% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.03% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 91.31% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 90.35% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.36% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.18% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.34% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.79% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.43% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.17% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.78% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.22% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.47% 92.62%
CHEMBL5028 O14672 ADAM10 82.23% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.12% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.81% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.73% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.63% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.04% 94.66%

Plants that contains it

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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.
Elaphoglossum spatulatum

Cross-Links

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PubChem 163186838
LOTUS LTS0101789
wikiData Q105206513