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Lepiotaprocerin J

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 7c99a9de-8577-4197-98fc-2c4422cfb773
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-acetyloxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46O6/c1-19(11-10-12-20(2)29(37)38-9)27-24(39-21(3)34)18-32(7)22-13-14-25-30(4,5)26(36)15-16-31(25,6)28(22)23(35)17-33(27,32)8/h12,15-16,19,24-25,27H,10-11,13-14,17-18H2,1-9H3/t19-,24+,25+,27+,31+,32+,33-/m1/s1
InChI Key QIBKWBBUQXWZDO-YOOSDHQBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46O6
Molecular Weight 538.70 g/mol
Exact Mass 538.32943918 g/mol
Topological Polar Surface Area (TPSA) 86.70 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.34
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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methyl (6R)-6-[(5R,10S,13R,14R,16S,17R)-16-acetyloxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
Methyl (6R)-6-((2S,7R,11R,13S,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo(8.7.0.0,.0,)heptadeca-1(10),3-dien-14-yl)-2-methylhept-2-enoic acid
methyl (6R)-6-((5R,10S,13R,14R,16S,17R)-16-acetyloxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6,7,12,15,16,17-hexahydro-5H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoate
Methyl (6R)-6-[(2S,7R,11R,13S,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadeca-1(10),3-dien-14-yl]-2-methylhept-2-enoic acid
RefChem:152812
CHEBI:216738

2D Structure

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2D Structure of Lepiotaprocerin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.6570 65.70%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8394 83.94%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8012 80.12%
OATP1B3 inhibitior - 0.2455 24.55%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9640 96.40%
P-glycoprotein inhibitior + 0.8661 86.61%
P-glycoprotein substrate + 0.6255 62.55%
CYP3A4 substrate + 0.7149 71.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9127 91.27%
CYP3A4 inhibition - 0.7777 77.77%
CYP2C9 inhibition - 0.8023 80.23%
CYP2C19 inhibition - 0.8510 85.10%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition - 0.9375 93.75%
CYP2C8 inhibition + 0.4510 45.10%
CYP inhibitory promiscuity - 0.7826 78.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9520 95.20%
Carcinogenicity (trinary) Non-required 0.6564 65.64%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.5429 54.29%
Skin corrosion - 0.9746 97.46%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7383 73.83%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7265 72.65%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6280 62.80%
Acute Oral Toxicity (c) III 0.8158 81.58%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding + 0.6819 68.19%
Thyroid receptor binding + 0.7240 72.40%
Glucocorticoid receptor binding + 0.8542 85.42%
Aromatase binding + 0.8239 82.39%
PPAR gamma + 0.6817 68.17%
Honey bee toxicity - 0.7491 74.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.26% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.81% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 92.80% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.96% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.78% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.37% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.23% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.21% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 86.63% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.38% 94.08%
CHEMBL1937 Q92769 Histone deacetylase 2 86.35% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.31% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.80% 82.69%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.49% 80.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.45% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.81% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.28% 92.62%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.11% 92.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.71% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.64% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.55% 99.17%

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 146684195
LOTUS LTS0118489
wikiData Q105221286