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Aigialospirol

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 cf3fa6a6-fda8-49e0-ab3e-41b0e4347564
Taxonomy Organoheterocyclic compounds > Benzofurans > Benzofuranones
IUPAC Name (3S)-3-[(2R,4S,5S,6R,8S)-4,5-dihydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one
SMILES (Canonical) CC1CC=CC2(O1)C(C(CC(O2)C3C4=C(C(=CC(=C4)OC)O)C(=O)O3)O)O
SMILES (Isomeric) C[C@H]1CC=C[C@]2(O1)[C@H]([C@H](C[C@@H](O2)[C@@H]3C4=C(C(=CC(=C4)OC)O)C(=O)O3)O)O
InChI InChI=1S/C19H22O8/c1-9-4-3-5-19(26-9)17(22)13(21)8-14(27-19)16-11-6-10(24-2)7-12(20)15(11)18(23)25-16/h3,5-7,9,13-14,16-17,20-22H,4,8H2,1-2H3/t9-,13-,14+,16-,17-,19+/m0/s1
InChI Key XOJJZYZCRNGOFV-YLZOTCFESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22O8
Molecular Weight 378.40 g/mol
Exact Mass 378.13146766 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.18
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL516677
(3S)-3-[(2R,4S,5S,6R,8S)-4,5-dihydroxy-8-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one

2D Structure

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2D Structure of Aigialospirol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9601 96.01%
Caco-2 - 0.6273 62.73%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7025 70.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8744 87.44%
OATP1B3 inhibitior + 0.8721 87.21%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6361 63.61%
P-glycoprotein inhibitior - 0.6015 60.15%
P-glycoprotein substrate - 0.7864 78.64%
CYP3A4 substrate + 0.6666 66.66%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.5269 52.69%
CYP2C9 inhibition - 0.8141 81.41%
CYP2C19 inhibition - 0.6416 64.16%
CYP2D6 inhibition - 0.8199 81.99%
CYP1A2 inhibition - 0.9048 90.48%
CYP2C8 inhibition - 0.6783 67.83%
CYP inhibitory promiscuity - 0.8192 81.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5011 50.11%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.7339 73.39%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.7647 76.47%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5212 52.12%
skin sensitisation - 0.7891 78.91%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5301 53.01%
Acute Oral Toxicity (c) III 0.4129 41.29%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.6430 64.30%
Thyroid receptor binding + 0.5439 54.39%
Glucocorticoid receptor binding + 0.7355 73.55%
Aromatase binding - 0.5168 51.68%
PPAR gamma + 0.6385 63.85%
Honey bee toxicity - 0.7894 78.94%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9447 94.47%

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 99.74% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.45% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.23% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.45% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.51% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.72% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.71% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.63% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.54% 94.45%
CHEMBL4208 P20618 Proteasome component C5 90.60% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.83% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.02% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.08% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.68% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.83% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.84% 93.99%
CHEMBL340 P08684 Cytochrome P450 3A4 82.34% 91.19%
CHEMBL2581 P07339 Cathepsin D 81.81% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 81.66% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.57% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.77% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.56% 99.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.50% 96.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10091047
LOTUS LTS0268946
wikiData Q77310032