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ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

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 62af4deb-1886-4668-bf68-737eda3d8b64
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54O4/c1-10-35-27(33)16-17-29(6)22(21(2)3)13-19-31(8)25(29)12-11-23-24(14-18-30(23,31)7)32(9)20-15-26(36-32)28(4,5)34/h22-26,34H,2,10-20H2,1,3-9H3/t22-,23+,24-,25+,26-,29-,30+,31+,32-/m0/s1
InChI Key VTOMCWHNRFVAHK-VGCWCCJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O4
Molecular Weight 502.80 g/mol
Exact Mass 502.40221020 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.48
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 - 0.6084 60.84%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7340 73.40%
OATP2B1 inhibitior - 0.5657 56.57%
OATP1B1 inhibitior + 0.8767 87.67%
OATP1B3 inhibitior + 0.8718 87.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8048 80.48%
P-glycoprotein inhibitior - 0.4351 43.51%
P-glycoprotein substrate - 0.5737 57.37%
CYP3A4 substrate + 0.7450 74.50%
CYP2C9 substrate - 0.7980 79.80%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition + 0.6390 63.90%
CYP2C9 inhibition + 0.5177 51.77%
CYP2C19 inhibition - 0.6096 60.96%
CYP2D6 inhibition - 0.9044 90.44%
CYP1A2 inhibition - 0.7249 72.49%
CYP2C8 inhibition + 0.6674 66.74%
CYP inhibitory promiscuity + 0.6840 68.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6273 62.73%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.6538 65.38%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6982 69.82%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8122 81.22%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7360 73.60%
Acute Oral Toxicity (c) III 0.5780 57.80%
Estrogen receptor binding + 0.6422 64.22%
Androgen receptor binding + 0.7275 72.75%
Thyroid receptor binding + 0.5808 58.08%
Glucocorticoid receptor binding + 0.7643 76.43%
Aromatase binding + 0.6847 68.47%
PPAR gamma + 0.5738 57.38%
Honey bee toxicity - 0.6989 69.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 98.17% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.21% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.96% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.61% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.86% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.75% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.97% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.16% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.45% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.68% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.29% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.65% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.60% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.37% 97.33%
CHEMBL233 P35372 Mu opioid receptor 85.19% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.02% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.32% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.96% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.36% 96.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.95% 96.21%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.82% 99.17%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.74% 86.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.72% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.59% 82.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.53% 92.94%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.45% 97.31%
CHEMBL5255 O00206 Toll-like receptor 4 81.45% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.32% 97.50%
CHEMBL5028 O14672 ADAM10 81.13% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.91% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.58% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.50% 97.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.49% 96.90%

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 erythrosperma

Cross-Links

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PubChem 101060412
LOTUS LTS0131844
wikiData Q105292903