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Velutinal lactarinic acid ester

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 4d8726b6-e925-4639-8a18-55b9fec2ef5d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.01,3.04,8.09,11]tetradecan-12-yl] 6-oxooctadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54O5/c1-5-6-7-8-9-10-11-12-13-14-17-24(34)18-15-16-19-27(35)37-29-32-22-31(32,4)26-21-30(2,3)20-25(26)28-33(32,38-28)23-36-29/h25-26,28-29H,5-23H2,1-4H3/t25-,26+,28+,29-,31-,32+,33+/m1/s1
InChI Key LQLFHXZIYQNUFS-IFKPCQQLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O5
Molecular Weight 530.80 g/mol
Exact Mass 530.39712482 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.93
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 17

Synonyms

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[(1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.01,3.04,8.09,11]tetradecan-12-yl] 6-oxooctadecanoate
((1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo(9.3.0.01,3.04,8.09,11)tetradecan-12-yl) 6-oxooctadecanoate
RefChem:193909
CHEBI:199081

2D Structure

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2D Structure of Velutinal lactarinic acid ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 - 0.6822 68.22%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7088 70.88%
OATP2B1 inhibitior - 0.5693 56.93%
OATP1B1 inhibitior + 0.8683 86.83%
OATP1B3 inhibitior + 0.9677 96.77%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8752 87.52%
P-glycoprotein inhibitior + 0.7080 70.80%
P-glycoprotein substrate - 0.5323 53.23%
CYP3A4 substrate + 0.6705 67.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8321 83.21%
CYP2C9 inhibition - 0.6502 65.02%
CYP2C19 inhibition - 0.7075 70.75%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.8296 82.96%
CYP2C8 inhibition + 0.6472 64.72%
CYP inhibitory promiscuity - 0.9110 91.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6106 61.06%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.8293 82.93%
Skin irritation - 0.7730 77.30%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.7623 76.23%
Human Ether-a-go-go-Related Gene inhibition - 0.5236 52.36%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.6333 63.33%
skin sensitisation - 0.8058 80.58%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.7640 76.40%
Acute Oral Toxicity (c) III 0.5921 59.21%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.7204 72.04%
Thyroid receptor binding - 0.5789 57.89%
Glucocorticoid receptor binding - 0.4744 47.44%
Aromatase binding + 0.6098 60.98%
PPAR gamma + 0.5419 54.19%
Honey bee toxicity - 0.7753 77.53%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.8368 83.68%
Fish aquatic toxicity + 0.9729 97.29%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 98.68% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.10% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.58% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.52% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 94.25% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 94.12% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 92.82% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.63% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.08% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.90% 85.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.74% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.08% 97.09%
CHEMBL240 Q12809 HERG 89.21% 89.76%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.93% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.56% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 87.54% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.34% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.00% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.75% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.20% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.18% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.75% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.52% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.07% 89.34%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.63% 89.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.89% 92.88%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.50% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.45% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.09% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.46% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.10% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.89% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.88% 96.95%

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 101632143
LOTUS LTS0225435
wikiData Q75064279