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L-735,334

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 3cacd1c1-4d7d-47d5-8684-be44c5d1437c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(2S,3R,3aR,8aS)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl (Z)-octadec-9-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)37-26-28-21-22-29-32(4,24-23-28)25-30(34)33(29,36)27(2)3/h12-13,23,27,29-30,34,36H,5-11,14-22,24-26H2,1-4H3/b13-12-/t29-,30+,32+,33-/m1/s1
InChI Key IRNSDAKENNBILA-JLIQMYDASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H58O4
Molecular Weight 518.80 g/mol
Exact Mass 518.43351033 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 9.40
Atomic LogP (AlogP) 8.45
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 18

Synonyms

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RefChem:924364
L-735334
L 735334
L 735,334
[(2S,3R,3aR,8aS)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl (Z)-octadec-9-enoate
SCHEMBL19798152
CHEBI:216327

2D Structure

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2D Structure of L-735,334

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.7623 76.23%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7975 79.75%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8313 83.13%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7068 70.68%
BSEP inhibitior + 0.8600 86.00%
P-glycoprotein inhibitior + 0.6298 62.98%
P-glycoprotein substrate - 0.5794 57.94%
CYP3A4 substrate + 0.6585 65.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.6975 69.75%
CYP2C9 inhibition + 0.5366 53.66%
CYP2C19 inhibition - 0.7782 77.82%
CYP2D6 inhibition - 0.9148 91.48%
CYP1A2 inhibition - 0.7276 72.76%
CYP2C8 inhibition + 0.5727 57.27%
CYP inhibitory promiscuity - 0.8891 88.91%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6859 68.59%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8835 88.35%
Skin irritation - 0.5236 52.36%
Skin corrosion - 0.9580 95.80%
Ames mutagenesis - 0.6410 64.10%
Human Ether-a-go-go-Related Gene inhibition - 0.3732 37.32%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.7961 79.61%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8170 81.70%
Acute Oral Toxicity (c) III 0.4613 46.13%
Estrogen receptor binding + 0.6835 68.35%
Androgen receptor binding - 0.5533 55.33%
Thyroid receptor binding - 0.5838 58.38%
Glucocorticoid receptor binding + 0.5504 55.04%
Aromatase binding + 0.5381 53.81%
PPAR gamma + 0.5312 53.12%
Honey bee toxicity - 0.9011 90.11%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6878 68.78%
Fish aquatic toxicity + 0.9911 99.11%

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 98.60% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.09% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.98% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.41% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.14% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 95.51% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 95.50% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.02% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.77% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.37% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.97% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.87% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 90.78% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.73% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.86% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.00% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.63% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.94% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.52% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.82% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.63% 89.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.49% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.19% 97.29%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.86% 95.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.84% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.77% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.35% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.27% 85.94%
CHEMBL3891 P07384 Calpain 1 80.21% 93.04%

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 9806669
LOTUS LTS0149030
wikiData Q77564130