8-(6,6-dimethyl-1-methylidene-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl)-4-(furan-3-yl)-4a,8-dimethyl-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-2-one

Details

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Internal ID a21dc1ab-c85a-4904-a582-c138ffab3ba4
Taxonomy Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
IUPAC Name 8-(6,6-dimethyl-1-methylidene-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl)-4-(furan-3-yl)-4a,8-dimethyl-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-2-one
SMILES (Canonical) CC1(C2(CC(OC2=C)C3(C=CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C=CC(=O)O1)C
SMILES (Isomeric) CC1(C2(CC(OC2=C)C3(C=CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C=CC(=O)O1)C
InChI InChI=1S/C26H28O7/c1-15-25(11-7-18(27)32-22(25,2)3)13-17(30-15)23(4)9-6-10-24(5)19(16-8-12-29-14-16)31-21(28)20-26(23,24)33-20/h6-9,11-12,14,17,19-20H,1,10,13H2,2-5H3
InChI Key KOATXOZQUOQMHG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28O7
Molecular Weight 452.50 g/mol
Exact Mass 452.18350323 g/mol
Topological Polar Surface Area (TPSA) 87.50 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(6,6-dimethyl-1-methylidene-8-oxo-2,7-dioxaspiro[4.5]dec-9-en-3-yl)-4-(furan-3-yl)-4a,8-dimethyl-4,5-dihydro-1aH-oxireno[2,3-d]isochromen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9889 98.89%
Caco-2 - 0.6392 63.92%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6187 61.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7725 77.25%
OATP1B3 inhibitior + 0.9095 90.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8411 84.11%
P-glycoprotein inhibitior + 0.6869 68.69%
P-glycoprotein substrate - 0.5334 53.34%
CYP3A4 substrate + 0.6646 66.46%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition + 0.9213 92.13%
CYP2C9 inhibition - 0.8100 81.00%
CYP2C19 inhibition - 0.7072 70.72%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.8046 80.46%
CYP2C8 inhibition + 0.5460 54.60%
CYP inhibitory promiscuity - 0.7763 77.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4776 47.76%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.6652 66.52%
Skin corrosion - 0.8632 86.32%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8281 82.81%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.6847 68.47%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6382 63.82%
Acute Oral Toxicity (c) III 0.4577 45.77%
Estrogen receptor binding + 0.7898 78.98%
Androgen receptor binding + 0.7459 74.59%
Thyroid receptor binding + 0.6835 68.35%
Glucocorticoid receptor binding + 0.8122 81.22%
Aromatase binding + 0.7463 74.63%
PPAR gamma + 0.6313 63.13%
Honey bee toxicity - 0.7856 78.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9957 99.57%

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 93.91% 91.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.78% 91.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.22% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.25% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.98% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.89% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.86% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.71% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.05% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.99% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.48% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.35% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.80% 97.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.75% 94.50%
CHEMBL4208 P20618 Proteasome component C5 80.36% 90.00%

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.
Carapa procera

Cross-Links

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PubChem 73821382
LOTUS LTS0190156
wikiData Q105143731