2,7-Dimethyl-8-(3-methylbut-2-enyl)-2-(4-methylpenta-1,3-dienyl)-3,4-dihydrochromen-5-ol

Details

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Internal ID 50436103-8e8c-4072-929d-8b306cf560f8
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
IUPAC Name 2,7-dimethyl-8-(3-methylbut-2-enyl)-2-(4-methylpenta-1,3-dienyl)-3,4-dihydrochromen-5-ol
SMILES (Canonical) CC1=CC(=C2CCC(OC2=C1CC=C(C)C)(C)C=CC=C(C)C)O
SMILES (Isomeric) CC1=CC(=C2CCC(OC2=C1CC=C(C)C)(C)C=CC=C(C)C)O
InChI InChI=1S/C22H30O2/c1-15(2)8-7-12-22(6)13-11-19-20(23)14-17(5)18(21(19)24-22)10-9-16(3)4/h7-9,12,14,23H,10-11,13H2,1-6H3
InChI Key UANZUGFDTSFCAF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H30O2
Molecular Weight 326.50 g/mol
Exact Mass 326.224580195 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,7-Dimethyl-8-(3-methylbut-2-enyl)-2-(4-methylpenta-1,3-dienyl)-3,4-dihydrochromen-5-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.9275 92.75%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6901 69.01%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8585 85.85%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8834 88.34%
P-glycoprotein inhibitior - 0.4703 47.03%
P-glycoprotein substrate - 0.8102 81.02%
CYP3A4 substrate + 0.5980 59.80%
CYP2C9 substrate + 0.5981 59.81%
CYP2D6 substrate + 0.4032 40.32%
CYP3A4 inhibition - 0.7795 77.95%
CYP2C9 inhibition - 0.6232 62.32%
CYP2C19 inhibition + 0.6674 66.74%
CYP2D6 inhibition - 0.8429 84.29%
CYP1A2 inhibition + 0.6013 60.13%
CYP2C8 inhibition + 0.5082 50.82%
CYP inhibitory promiscuity + 0.6312 63.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6760 67.60%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.6006 60.06%
Skin irritation - 0.7083 70.83%
Skin corrosion - 0.9035 90.35%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8026 80.26%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation - 0.5728 57.28%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7238 72.38%
Acute Oral Toxicity (c) III 0.6429 64.29%
Estrogen receptor binding + 0.8464 84.64%
Androgen receptor binding + 0.5729 57.29%
Thyroid receptor binding + 0.7828 78.28%
Glucocorticoid receptor binding + 0.7420 74.20%
Aromatase binding + 0.7478 74.78%
PPAR gamma + 0.8841 88.41%
Honey bee toxicity - 0.8440 84.40%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9738 97.38%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.32% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.51% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 91.94% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.56% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 89.89% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.55% 86.33%
CHEMBL233 P35372 Mu opioid receptor 85.90% 97.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.97% 96.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.93% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.87% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.64% 92.94%
CHEMBL4208 P20618 Proteasome component C5 83.39% 90.00%
CHEMBL1870 P28702 Retinoid X receptor beta 83.19% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.06% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.00% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.22% 91.71%

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.
Peperomia obtusifolia

Cross-Links

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PubChem 163026951
LOTUS LTS0159435
wikiData Q104198007