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[7-(2-Hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-9-yl] 2-hydroxy-3-methylpent-3-enoate

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 6b9d5a38-b98e-4550-af72-948916928fb5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-9-yl] 2-hydroxy-3-methylpent-3-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58O7/c1-11-23(4)32(39)33(40)44-30-20-29(34(5,6)41)36(8,17-15-31(38)42-10)28-14-16-35(7)26(12-13-27(35)37(28,30)9)24-19-25(43-21-24)18-22(2)3/h11,13,18,24-26,28-30,32,39,41H,12,14-17,19-21H2,1-10H3
InChI Key FJSRQAMCEMDVFN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O7
Molecular Weight 614.90 g/mol
Exact Mass 614.41825418 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.72
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7-(2-Hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-9-yl] 2-hydroxy-3-methylpent-3-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9888 98.88%
Caco-2 - 0.7848 78.48%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.9000 90.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.8935 89.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7114 71.14%
BSEP inhibitior + 0.9464 94.64%
P-glycoprotein inhibitior + 0.7729 77.29%
P-glycoprotein substrate + 0.6746 67.46%
CYP3A4 substrate + 0.7443 74.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.5056 50.56%
CYP2C9 inhibition - 0.6622 66.22%
CYP2C19 inhibition - 0.8579 85.79%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.8047 80.47%
CYP2C8 inhibition + 0.7647 76.47%
CYP inhibitory promiscuity - 0.7010 70.10%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5452 54.52%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.5862 58.62%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7025 70.25%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5476 54.76%
skin sensitisation - 0.9031 90.31%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7438 74.38%
Acute Oral Toxicity (c) III 0.5032 50.32%
Estrogen receptor binding + 0.7653 76.53%
Androgen receptor binding + 0.7164 71.64%
Thyroid receptor binding + 0.5141 51.41%
Glucocorticoid receptor binding + 0.7804 78.04%
Aromatase binding + 0.7241 72.41%
PPAR gamma + 0.6855 68.55%
Honey bee toxicity - 0.5700 57.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9946 99.46%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.98% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.57% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.52% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.40% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.36% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.55% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.00% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.45% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.27% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.49% 91.19%
CHEMBL5028 O14672 ADAM10 90.15% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.33% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.88% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.86% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.67% 89.05%
CHEMBL2581 P07339 Cathepsin D 86.49% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.39% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.09% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.44% 93.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.77% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.32% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.34% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.88% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.68% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 80.53% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.52% 95.89%

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.
Aglaia argentea

Cross-Links

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PubChem 73804850
LOTUS LTS0275452
wikiData Q104996314