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Pyripyropene K

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 f8db31fa-2600-4536-921c-8bbf947f5e89
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
IUPAC Name [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H41NO10/c1-7-25(36)40-17-32(5)22-15-24(41-18(3)35)33(6)29(31(22,4)12-11-23(32)43-26(37)8-2)28(38)27-21(44-33)14-20(42-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1
InChI Key KVOOWOAVSBWHFM-TUMCFGMQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H41NO10
Molecular Weight 611.70 g/mol
Exact Mass 611.27304650 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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CHEBI:66796
Q27135428
(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-6-(acetyloxy)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-4-[(propanoyloxy)methyl]-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl propanoate
[(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-5-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate

2D Structure

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2D Structure of Pyripyropene K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9207 92.07%
Caco-2 - 0.8108 81.08%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8368 83.68%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8516 85.16%
OATP1B3 inhibitior + 0.8599 85.99%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8251 82.51%
P-glycoprotein substrate + 0.6056 60.56%
CYP3A4 substrate + 0.7179 71.79%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.5592 55.92%
CYP2C9 inhibition - 0.7944 79.44%
CYP2C19 inhibition - 0.7170 71.70%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.5937 59.37%
CYP2C8 inhibition + 0.8760 87.60%
CYP inhibitory promiscuity + 0.5075 50.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6432 64.32%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.8511 85.11%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8475 84.75%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5327 53.27%
skin sensitisation - 0.9136 91.36%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9298 92.98%
Acute Oral Toxicity (c) III 0.4873 48.73%
Estrogen receptor binding + 0.8653 86.53%
Androgen receptor binding + 0.7119 71.19%
Thyroid receptor binding + 0.6156 61.56%
Glucocorticoid receptor binding + 0.7741 77.41%
Aromatase binding + 0.7316 73.16%
PPAR gamma + 0.7540 75.40%
Honey bee toxicity - 0.6988 69.88%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9821 98.21%

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
CHEMBL4465 O75908 Acyl coenzyme A:cholesterol acyltransferase 2 98.49% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 98.47% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.91% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.70% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.94% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.37% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.14% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.61% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.20% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.84% 85.30%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.10% 92.62%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.17% 88.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.05% 95.89%
CHEMBL5028 O14672 ADAM10 86.19% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 84.96% 97.79%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.52% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.26% 99.23%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.37% 88.84%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.97% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.09% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.61% 95.71%
CHEMBL2535 P11166 Glucose transporter 80.42% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.29% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.16% 100.00%

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 10031682
LOTUS LTS0007978
wikiData Q27135428