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Ascospiroketal B

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 15eb8e3b-3c15-4238-a397-b8d151515914
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name [(4Z,6E)-7-[(2'R,3S,3aS,5R,6aS)-3-(hydroxymethyl)-3-methyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]hepta-4,6-dien-2-yl] 3-hydroxy-2-methylbutanoate
SMILES (Canonical) CC(CC=CC=CC1CCC2(O1)CC3C(O2)C(C(=O)O3)(C)CO)OC(=O)C(C)C(C)O
SMILES (Isomeric) CC(C/C=C\C=C\[C@H]1CC[C@]2(O1)C[C@H]3[C@@H](O2)[C@](C(=O)O3)(C)CO)OC(=O)C(C)C(C)O
InChI InChI=1S/C23H34O8/c1-14(28-20(26)15(2)16(3)25)8-6-5-7-9-17-10-11-23(30-17)12-18-19(31-23)22(4,13-24)21(27)29-18/h5-7,9,14-19,24-25H,8,10-13H2,1-4H3/b6-5-,9-7+/t14?,15?,16?,17-,18-,19+,22-,23+/m0/s1
InChI Key NQHCVEOIXCDKGY-VMWMRIIOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C23H34O8
Molecular Weight 438.50 g/mol
Exact Mass 438.22536804 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.03
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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[(4Z,6E)-7-[(2'R,3S,3aS,5R,6aS)-3-(hydroxymethyl)-3-methyl-2-oxospiro[6,6a-dihydro-3aH-furo[3,2-b]furan-5,5'-oxolane]-2'-yl]hepta-4,6-dien-2-yl] 3-hydroxy-2-methylbutanoate

2D Structure

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2D Structure of Ascospiroketal B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9216 92.16%
Caco-2 - 0.7050 70.50%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7915 79.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8802 88.02%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5140 51.40%
P-glycoprotein inhibitior + 0.5763 57.63%
P-glycoprotein substrate - 0.6360 63.60%
CYP3A4 substrate + 0.6767 67.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8865 88.65%
CYP3A4 inhibition - 0.6617 66.17%
CYP2C9 inhibition - 0.8965 89.65%
CYP2C19 inhibition - 0.9248 92.48%
CYP2D6 inhibition - 0.9600 96.00%
CYP1A2 inhibition - 0.8462 84.62%
CYP2C8 inhibition + 0.4510 45.10%
CYP inhibitory promiscuity - 0.9477 94.77%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.4560 45.60%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9758 97.58%
Skin irritation - 0.6341 63.41%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8086 80.86%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5096 50.96%
skin sensitisation - 0.9122 91.22%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.6756 67.56%
Acute Oral Toxicity (c) III 0.5941 59.41%
Estrogen receptor binding + 0.6776 67.76%
Androgen receptor binding + 0.6016 60.16%
Thyroid receptor binding + 0.5754 57.54%
Glucocorticoid receptor binding + 0.6633 66.33%
Aromatase binding + 0.5841 58.41%
PPAR gamma - 0.5408 54.08%
Honey bee toxicity - 0.7911 79.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8627 86.27%

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 97.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.57% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.18% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.49% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.28% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.02% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.98% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.20% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.17% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.02% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.62% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.42% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 82.38% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.35% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.33% 97.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.23% 80.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.84% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.71% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.44% 90.08%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.96% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.73% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.66% 96.61%
CHEMBL299 P17252 Protein kinase C alpha 80.07% 98.03%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.00% 92.32%

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 22833223
LOTUS LTS0266161
wikiData Q77386398