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Penicimutanolone A methyl ether

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 c4508bde-f862-436b-9e9f-6979deff82ac
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (E,4R,6R)-N-[(1S,2'S,3R,3'S,5S,7R)-6-hydroxy-2'-methoxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodec-2-enamide
SMILES (Canonical) CCCCCCC(C)CC(C)C=CC(=O)NC1CC2(C3C(O3)C(C4C2O4)(CC(=O)C)O)OC1OC
SMILES (Isomeric) CCCCCC[C@@H](C)C[C@@H](C)/C=C/C(=O)N[C@H]1CC2([C@H]3[C@H](O3)C([C@H]4[C@@H]2O4)(CC(=O)C)O)O[C@@H]1OC
InChI InChI=1S/C27H43NO7/c1-6-7-8-9-10-16(2)13-17(3)11-12-20(30)28-19-15-27(35-25(19)32-5)23-21(33-23)26(31,14-18(4)29)22-24(27)34-22/h11-12,16-17,19,21-25,31H,6-10,13-15H2,1-5H3,(H,28,30)/b12-11+/t16-,17+,19+,21-,22+,23+,24-,25+,26?,27?/m1/s1
InChI Key NYPKFSNYJWCYDT-RSSPTOOCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO7
Molecular Weight 493.60 g/mol
Exact Mass 493.30395271 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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CHEMBL4287606

2D Structure

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2D Structure of Penicimutanolone A methyl ether

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9337 93.37%
Caco-2 - 0.7756 77.56%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.4615 46.15%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.8746 87.46%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.7680 76.80%
P-glycoprotein inhibitior + 0.6972 69.72%
P-glycoprotein substrate + 0.6881 68.81%
CYP3A4 substrate + 0.6830 68.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition + 0.5101 51.01%
CYP2C9 inhibition - 0.8046 80.46%
CYP2C19 inhibition - 0.8241 82.41%
CYP2D6 inhibition - 0.9098 90.98%
CYP1A2 inhibition - 0.8509 85.09%
CYP2C8 inhibition + 0.5476 54.76%
CYP inhibitory promiscuity - 0.7848 78.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5274 52.74%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.7293 72.93%
Skin corrosion - 0.9154 91.54%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7517 75.17%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8343 83.43%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5680 56.80%
Acute Oral Toxicity (c) III 0.4703 47.03%
Estrogen receptor binding + 0.7019 70.19%
Androgen receptor binding + 0.6794 67.94%
Thyroid receptor binding + 0.5429 54.29%
Glucocorticoid receptor binding + 0.6453 64.53%
Aromatase binding + 0.6495 64.95%
PPAR gamma + 0.5579 55.79%
Honey bee toxicity - 0.7959 79.59%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6639 66.39%
Fish aquatic toxicity + 0.8949 89.49%

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 99.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 96.67% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.04% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.55% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 93.35% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.35% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 93.05% 89.63%
CHEMBL2581 P07339 Cathepsin D 92.24% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.94% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.93% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.29% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.09% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.62% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 87.96% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.40% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.33% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 86.98% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.23% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 86.17% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.95% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.20% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.06% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.52% 96.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.31% 91.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.93% 96.61%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.88% 91.81%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.40% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.23% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.12% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.04% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.47% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 80.41% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 80.37% 90.17%
CHEMBL268 P43235 Cathepsin K 80.20% 96.85%

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 145991837
LOTUS LTS0010014
wikiData Q105187617