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[(1S,2S,3R,4R,5R,7S,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

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 2e391c1c-e388-4ab1-b600-0dcd9e7bd185
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1S,2S,3R,4R,5R,7S,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILES (Canonical) CC1CC2C(COC3(CCC(C(CC4C(C2C3O4)C1OC(=O)C)(C)O)OC)C)C
SMILES (Isomeric) C[C@@H]1C[C@H]2[C@H](CO[C@]3(CC[C@H]([C@](C[C@H]4[C@@H]([C@H]2[C@@H]3O4)[C@@H]1OC(=O)C)(C)O)OC)C)C
InChI InChI=1S/C23H38O6/c1-12-9-15-13(2)11-27-23(5)8-7-17(26-6)22(4,25)10-16-19(18(15)21(23)29-16)20(12)28-14(3)24/h12-13,15-21,25H,7-11H2,1-6H3/t12-,13+,15+,16+,17-,18+,19+,20-,21+,22-,23+/m1/s1
InChI Key SHHCCZSDXWGINH-VPDVHZRNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H38O6
Molecular Weight 410.50 g/mol
Exact Mass 410.26683893 g/mol
Topological Polar Surface Area (TPSA) 74.20 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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NSC-737079

2D Structure

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2D Structure of [(1S,2S,3R,4R,5R,7S,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9693 96.93%
Caco-2 - 0.5891 58.91%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6883 68.83%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7238 72.38%
P-glycoprotein inhibitior - 0.5261 52.61%
P-glycoprotein substrate - 0.6188 61.88%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8522 85.22%
CYP3A4 inhibition - 0.8384 83.84%
CYP2C9 inhibition - 0.7647 76.47%
CYP2C19 inhibition - 0.8224 82.24%
CYP2D6 inhibition - 0.9678 96.78%
CYP1A2 inhibition - 0.7730 77.30%
CYP2C8 inhibition + 0.4792 47.92%
CYP inhibitory promiscuity - 0.9784 97.84%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5936 59.36%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.6585 65.85%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4723 47.23%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5195 51.95%
skin sensitisation - 0.9093 90.93%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5696 56.96%
Acute Oral Toxicity (c) III 0.2842 28.42%
Estrogen receptor binding + 0.8162 81.62%
Androgen receptor binding + 0.5704 57.04%
Thyroid receptor binding + 0.6727 67.27%
Glucocorticoid receptor binding + 0.6329 63.29%
Aromatase binding + 0.6826 68.26%
PPAR gamma + 0.6650 66.50%
Honey bee toxicity - 0.6553 65.53%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.8319 83.19%

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 98.08% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.13% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 92.66% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.93% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.17% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.13% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.89% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.94% 92.94%
CHEMBL204 P00734 Thrombin 88.48% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.23% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.48% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.08% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.08% 97.14%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.85% 98.99%
CHEMBL5255 O00206 Toll-like receptor 4 86.00% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.50% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.46% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.11% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.88% 91.24%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.82% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.87% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.79% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.67% 97.28%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.04% 82.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.82% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.77% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.51% 91.07%

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.
There are no matching plants.

Cross-Links

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PubChem 16099443
LOTUS LTS0203452
wikiData Q105252969