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Austalide P acid

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 896a7aa8-be92-480c-a327-095e1aba6367
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name 3-[(5aS,8R,9S,9aR)-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]propanoic acid
SMILES (Canonical) CC1=C2COC(=O)C2=C(C3=C1OC4(CCC(C(C4C3)(C)CCC(=O)O)C(C)(C)O)C)OC
SMILES (Isomeric) CC1=C2COC(=O)C2=C(C3=C1O[C@]4(CC[C@H]([C@]([C@H]4C3)(C)CCC(=O)O)C(C)(C)O)C)OC
InChI InChI=1S/C25H34O7/c1-13-15-12-31-22(28)19(15)21(30-6)14-11-17-24(4,9-8-18(26)27)16(23(2,3)29)7-10-25(17,5)32-20(13)14/h16-17,29H,7-12H2,1-6H3,(H,26,27)/t16-,17+,24-,25-/m0/s1
InChI Key RRCGIBQMOUEGNU-MZXZQTHYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H34O7
Molecular Weight 446.50 g/mol
Exact Mass 446.23045342 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.04
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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3-((5AS,8R,9S,9ar)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo(3,4-b)xanthen-9-yl)propanoate
3-((5aS,8R,9S,9aR)-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)propanoic acid
3-[(5AS,8R,9S,9ar)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo[3,4-b]xanthen-9-yl]propanoate
3-[(5aS,8R,9S,9aR)-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]propanoic acid
RefChem:115672
CHEMBL4524280
CHEBI:219030
3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzouro[5,6-b]chromen-9-yl]propanoic acid

2D Structure

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2D Structure of Austalide P acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9717 97.17%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8803 88.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8905 89.05%
OATP1B3 inhibitior + 0.8638 86.38%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7364 73.64%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior - 0.4937 49.37%
P-glycoprotein substrate - 0.5683 56.83%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate + 0.5979 59.79%
CYP2D6 substrate - 0.8828 88.28%
CYP3A4 inhibition - 0.5773 57.73%
CYP2C9 inhibition - 0.7628 76.28%
CYP2C19 inhibition - 0.8630 86.30%
CYP2D6 inhibition - 0.9323 93.23%
CYP1A2 inhibition - 0.6361 63.61%
CYP2C8 inhibition + 0.6507 65.07%
CYP inhibitory promiscuity - 0.8886 88.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5955 59.55%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.7570 75.70%
Skin irritation - 0.7942 79.42%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5369 53.69%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8391 83.91%
Acute Oral Toxicity (c) I 0.3839 38.39%
Estrogen receptor binding + 0.7584 75.84%
Androgen receptor binding + 0.5914 59.14%
Thyroid receptor binding + 0.5264 52.64%
Glucocorticoid receptor binding + 0.8122 81.22%
Aromatase binding + 0.7750 77.50%
PPAR gamma + 0.7303 73.03%
Honey bee toxicity - 0.8363 83.63%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9867 98.67%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.22% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.12% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.16% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.59% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.68% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.68% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.62% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.06% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.36% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.75% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 87.31% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.67% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.81% 96.95%
CHEMBL5028 O14672 ADAM10 82.07% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.86% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.65% 96.09%

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 44715236
LOTUS LTS0087777
wikiData Q77502498