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(2S,3S,4R,5R)-2-[(E)-4-[(2R,3R)-3-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3-methyloxiran-2-yl]-2-methylbut-3-en-2-yl]oxyoxane-3,4,5-triol

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 499baa1b-1410-4e64-bfb4-194f3566fe1e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2S,3S,4R,5R)-2-[(E)-4-[(2R,3R)-3-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3-methyloxiran-2-yl]-2-methylbut-3-en-2-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40O6/c1-8-24(6)12-9-16(13-17(24)15(2)3)25(7)19(30-25)10-11-23(4,5)31-22-21(28)20(27)18(26)14-29-22/h8,10-11,16-22,26-28H,1-2,9,12-14H2,3-7H3/b11-10+/t16?,17-,18-,19-,20-,21+,22+,24+,25-/m1/s1
InChI Key NFYBOATXDWRMRL-KVAWSXLOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O6
Molecular Weight 436.60 g/mol
Exact Mass 436.28248899 g/mol
Topological Polar Surface Area (TPSA) 91.70 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4R,5R)-2-[(E)-4-[(2R,3R)-3-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3-methyloxiran-2-yl]-2-methylbut-3-en-2-yl]oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7016 70.16%
Caco-2 - 0.7218 72.18%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8059 80.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9003 90.03%
OATP1B3 inhibitior + 0.8981 89.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5995 59.95%
P-glycoprotein inhibitior - 0.5260 52.60%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7130 71.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8427 84.27%
CYP3A4 inhibition - 0.8719 87.19%
CYP2C9 inhibition - 0.7603 76.03%
CYP2C19 inhibition - 0.7994 79.94%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.8452 84.52%
CYP2C8 inhibition + 0.5535 55.35%
CYP inhibitory promiscuity - 0.9321 93.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6708 67.08%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9517 95.17%
Skin irritation - 0.6654 66.54%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8275 82.75%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8129 81.29%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6915 69.15%
Acute Oral Toxicity (c) III 0.5007 50.07%
Estrogen receptor binding + 0.5491 54.91%
Androgen receptor binding + 0.6036 60.36%
Thyroid receptor binding + 0.6382 63.82%
Glucocorticoid receptor binding + 0.6312 63.12%
Aromatase binding + 0.6338 63.38%
PPAR gamma + 0.5335 53.35%
Honey bee toxicity - 0.5000 50.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9800 98.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.81% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 96.66% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.77% 96.61%
CHEMBL259 P32245 Melanocortin receptor 4 91.01% 95.38%
CHEMBL2039 P27338 Monoamine oxidase B 89.33% 92.51%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.74% 97.14%
CHEMBL1871 P10275 Androgen Receptor 88.73% 96.43%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.03% 95.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.56% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.22% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.00% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.59% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.46% 97.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.35% 97.31%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 84.92% 92.67%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.59% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.49% 97.05%
CHEMBL5028 O14672 ADAM10 83.32% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.27% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.87% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.69% 85.14%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.38% 92.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.98% 98.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.98% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.10% 96.77%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.07% 94.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.49% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.00% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101601073
LOTUS LTS0219193
wikiData Q105178750