8-(1-chloro-1,10,10-trimethyl-8-oxo-2,9-dioxaspiro[4.5]dec-6-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 3e4a4dfa-1e5f-4a13-b2f6-343e1e4743a5
Taxonomy Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
IUPAC Name 8-(1-chloro-1,10,10-trimethyl-8-oxo-2,9-dioxaspiro[4.5]dec-6-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)Cl)C3(C=CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C=CC(=O)O1)C
SMILES (Isomeric) CC1(C2(CC(OC2(C)Cl)C3(C=CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C=CC(=O)O1)C
InChI InChI=1S/C26H29ClO7/c1-21(2)25(11-7-17(28)33-21)13-16(32-24(25,5)27)22(3)9-6-10-23(4)18(15-8-12-30-14-15)31-20(29)19-26(22,23)34-19/h6-9,11-12,14,16,18-19H,10,13H2,1-5H3
InChI Key ZWBWHPXRWWLUJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H29ClO7
Molecular Weight 489.00 g/mol
Exact Mass 488.1601810 g/mol
Topological Polar Surface Area (TPSA) 87.50 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.61
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-(1-chloro-1,10,10-trimethyl-8-oxo-2,9-dioxaspiro[4.5]dec-6-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 + 0.9926 99.26%
Caco-2 - 0.6305 63.05%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4910 49.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7587 75.87%
OATP1B3 inhibitior + 0.9110 91.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9388 93.88%
P-glycoprotein inhibitior + 0.6963 69.63%
P-glycoprotein substrate + 0.5101 51.01%
CYP3A4 substrate + 0.6922 69.22%
CYP2C9 substrate - 0.8065 80.65%
CYP2D6 substrate - 0.8658 86.58%
CYP3A4 inhibition + 0.6400 64.00%
CYP2C9 inhibition - 0.7510 75.10%
CYP2C19 inhibition - 0.6483 64.83%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.8600 86.00%
CYP2C8 inhibition + 0.6424 64.24%
CYP inhibitory promiscuity - 0.7722 77.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8138 81.38%
Carcinogenicity (trinary) Danger 0.5778 57.78%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.7155 71.55%
Skin corrosion - 0.8234 82.34%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8749 87.49%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.7476 74.76%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.7819 78.19%
Acute Oral Toxicity (c) III 0.4577 45.77%
Estrogen receptor binding + 0.8417 84.17%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding + 0.7459 74.59%
Glucocorticoid receptor binding + 0.8321 83.21%
Aromatase binding + 0.8084 80.84%
PPAR gamma + 0.6580 65.80%
Honey bee toxicity - 0.7547 75.47%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6547 65.47%
Fish aquatic toxicity + 0.9962 99.62%

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 97.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.79% 96.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.73% 91.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.01% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.56% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.52% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 85.47% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.25% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.21% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.16% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.63% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.42% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.76% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 83.70% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.94% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.84% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 80.14% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.03% 95.56%

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 162980156
LOTUS LTS0232907
wikiData Q104402958