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Austalide H

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 508c08ef-1c42-455a-a401-0d963e718f14
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H36O8/c1-13-15-12-33-23(29)19(15)21(32-7)14-10-17-25(4,9-8-18(28)31-6)22(24(2,3)30)16(27)11-26(17,5)34-20(13)14/h16-17,22,27,30H,8-12H2,1-7H3
InChI Key LQLBJBHPDHBGLH-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O8
Molecular Weight 476.60 g/mol
Exact Mass 476.24101810 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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96817-10-6
GUG8QN57G3
methyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate
1H-Furo(3,4-b)xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, methyl ester, (5aS,7R,8S,9R,9aR)-
1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, methyl ester, (5aS,7R,8S,9R,9aR)-
Compound NP-019355
UNII-GUG8QN57G3
SCHEMBL29934604
CHEBI:182248
DTXSID901098895
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Austalide H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9203 92.03%
Caco-2 - 0.5671 56.71%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8288 82.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8893 88.93%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9580 95.80%
P-glycoprotein inhibitior + 0.6128 61.28%
P-glycoprotein substrate + 0.5982 59.82%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition - 0.5405 54.05%
CYP2C9 inhibition - 0.7815 78.15%
CYP2C19 inhibition - 0.8594 85.94%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition - 0.7647 76.47%
CYP2C8 inhibition + 0.5803 58.03%
CYP inhibitory promiscuity - 0.8286 82.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6162 61.62%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8377 83.77%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5254 52.54%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.9047 90.47%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6437 64.37%
Acute Oral Toxicity (c) I 0.4344 43.44%
Estrogen receptor binding + 0.8668 86.68%
Androgen receptor binding + 0.6668 66.68%
Thyroid receptor binding + 0.5408 54.08%
Glucocorticoid receptor binding + 0.8183 81.83%
Aromatase binding + 0.7823 78.23%
PPAR gamma + 0.7231 72.31%
Honey bee toxicity - 0.7208 72.08%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9809 98.09%

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 98.77% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.63% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.31% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.06% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.72% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.22% 96.95%
CHEMBL2581 P07339 Cathepsin D 89.06% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.03% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.91% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.23% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.88% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.13% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 85.91% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.45% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.88% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.70% 85.31%
CHEMBL5028 O14672 ADAM10 82.04% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.90% 97.25%
CHEMBL1871 P10275 Androgen Receptor 81.66% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.31% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.30% 92.62%

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 75368790
LOTUS LTS0012368
wikiData Q105155599