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2-[6-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,5-dien-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 6e961db0-6991-48c4-8501-c04a2afacfba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 2-[6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40O5/c1-8-25(7)13-11-18(14-19(25)16(2)3)17(4)10-9-12-24(5,6)30-23-22(28)21(27)20(26)15-29-23/h8-10,12,18-23,26-28H,1-2,11,13-15H2,3-7H3
InChI Key NUXJYWUAZCOBLA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O5
Molecular Weight 420.60 g/mol
Exact Mass 420.28757437 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.91
H-Bond Acceptor 5
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 2-[6-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,5-dien-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 + 0.6627 66.27%
Caco-2 - 0.6713 67.13%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8094 80.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9060 90.60%
OATP1B3 inhibitior + 0.8705 87.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6542 65.42%
BSEP inhibitior - 0.6647 66.47%
P-glycoprotein inhibitior - 0.5303 53.03%
P-glycoprotein substrate - 0.5776 57.76%
CYP3A4 substrate + 0.6966 69.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8435 84.35%
CYP3A4 inhibition - 0.8681 86.81%
CYP2C9 inhibition - 0.7568 75.68%
CYP2C19 inhibition - 0.7659 76.59%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.8208 82.08%
CYP2C8 inhibition + 0.4829 48.29%
CYP inhibitory promiscuity - 0.9437 94.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7012 70.12%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9530 95.30%
Skin irritation - 0.6348 63.48%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.9009 90.09%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5060 50.60%
skin sensitisation - 0.7981 79.81%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4567 45.67%
Acute Oral Toxicity (c) III 0.6328 63.28%
Estrogen receptor binding - 0.4874 48.74%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.6534 65.34%
Glucocorticoid receptor binding + 0.5926 59.26%
Aromatase binding + 0.5859 58.59%
PPAR gamma + 0.5560 55.60%
Honey bee toxicity - 0.5997 59.97%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9789 97.89%

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 99.00% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.04% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.07% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.09% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 87.03% 95.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL2061 P19793 Retinoid X receptor alpha 86.71% 91.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.02% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.02% 97.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.97% 91.03%
CHEMBL1902 P62942 FK506-binding protein 1A 84.90% 97.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.79% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.26% 92.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.01% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.86% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.71% 91.07%
CHEMBL5028 O14672 ADAM10 82.36% 97.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.11% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.86% 95.50%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.69% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.55% 82.69%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.04% 98.99%
CHEMBL1937 Q92769 Histone deacetylase 2 80.77% 94.75%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.73% 92.67%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.24% 95.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.23% 89.00%

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 74052025
LOTUS LTS0232072
wikiData Q105186080