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3-Methyl-14-(2-methylbut-3-en-2-yl)-6-prop-1-en-2-yl-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one

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 18f873b9-7efc-449e-aac4-29814bbfe64f
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
IUPAC Name 3-methyl-14-(2-methylbut-3-en-2-yl)-6-prop-1-en-2-yl-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H28O4/c1-7-23(4,5)17-11-15-10-16-12-21-24(6,9-8-18(26-21)14(2)3)28-20(16)13-19(15)27-22(17)25/h7,10-11,13,18,21H,1-2,8-9,12H2,3-6H3
InChI Key QZYRPCXYTKJUNJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H28O4
Molecular Weight 380.50 g/mol
Exact Mass 380.19875937 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.07
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Methyl-14-(2-methylbut-3-en-2-yl)-6-prop-1-en-2-yl-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 - 0.5212 52.12%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7317 73.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior + 0.8728 87.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8782 87.82%
P-glycoprotein inhibitior + 0.6539 65.39%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6484 64.84%
CYP2C9 substrate - 0.6435 64.35%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition - 0.5841 58.41%
CYP2C9 inhibition - 0.7963 79.63%
CYP2C19 inhibition + 0.5488 54.88%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition + 0.7472 74.72%
CYP2C8 inhibition - 0.5937 59.37%
CYP inhibitory promiscuity - 0.8266 82.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8831 88.31%
Skin irritation - 0.6595 65.95%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8206 82.06%
Micronuclear - 0.7841 78.41%
Hepatotoxicity - 0.5945 59.45%
skin sensitisation - 0.7301 73.01%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5407 54.07%
Acute Oral Toxicity (c) III 0.5539 55.39%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.6526 65.26%
Thyroid receptor binding + 0.6845 68.45%
Glucocorticoid receptor binding + 0.7406 74.06%
Aromatase binding + 0.7982 79.82%
PPAR gamma + 0.7984 79.84%
Honey bee toxicity - 0.7869 78.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.04% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.97% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.70% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.12% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.35% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.11% 94.73%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.33% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.79% 95.56%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 86.75% 90.48%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.35% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.30% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.25% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.03% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.94% 89.34%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.50% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.32% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.17% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.53% 97.05%
CHEMBL2996 Q05655 Protein kinase C delta 84.33% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.32% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.45% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.91% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.71% 97.36%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.72% 91.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.96% 85.11%

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 162896186
LOTUS LTS0270370
wikiData Q105232465