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methyl (2S)-2-[(3S,6R)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-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 ecce4754-a588-4e43-ae12-7382672edb5a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl (2S)-2-[(3S,6R)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoate
SMILES (Canonical) CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC3(CCC(OO3)C(C)C(=O)OC)C
SMILES (Isomeric) CC1=C([C@@]2(CCCC([C@H]2CC1)(C)C)C)CC[C@@]3(CC[C@H](OO3)[C@H](C)C(=O)OC)C
InChI InChI=1S/C25H42O4/c1-17-9-10-21-23(3,4)13-8-14-25(21,6)19(17)11-15-24(5)16-12-20(28-29-24)18(2)22(26)27-7/h18,20-21H,8-16H2,1-7H3/t18-,20-,21+,24+,25-/m0/s1
InChI Key DRRIVVROELVVDJ-LUWWFQEOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H42O4
Molecular Weight 406.60 g/mol
Exact Mass 406.30830982 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.39
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S)-2-[(3S,6R)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-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 + 0.9781 97.81%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5455 54.55%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8795 87.95%
OATP1B3 inhibitior + 0.9078 90.78%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8025 80.25%
P-glycoprotein inhibitior + 0.6165 61.65%
P-glycoprotein substrate - 0.6583 65.83%
CYP3A4 substrate + 0.6712 67.12%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.7236 72.36%
CYP2C9 inhibition - 0.7799 77.99%
CYP2C19 inhibition - 0.7785 77.85%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.6661 66.61%
CYP2C8 inhibition + 0.5381 53.81%
CYP inhibitory promiscuity - 0.6971 69.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6654 66.54%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.8268 82.68%
Skin irritation - 0.6935 69.35%
Skin corrosion - 0.9662 96.62%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4374 43.74%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6072 60.72%
skin sensitisation - 0.6985 69.85%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5743 57.43%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6979 69.79%
Acute Oral Toxicity (c) III 0.4878 48.78%
Estrogen receptor binding + 0.8034 80.34%
Androgen receptor binding + 0.6280 62.80%
Thyroid receptor binding + 0.6749 67.49%
Glucocorticoid receptor binding + 0.7064 70.64%
Aromatase binding + 0.6057 60.57%
PPAR gamma + 0.7144 71.44%
Honey bee toxicity - 0.8510 85.10%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9848 98.48%

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 96.13% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.10% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.29% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.22% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.90% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.23% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.93% 92.62%
CHEMBL2581 P07339 Cathepsin D 86.90% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.97% 91.07%
CHEMBL5028 O14672 ADAM10 84.12% 97.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.65% 97.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.61% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.83% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.76% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.51% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.39% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.11% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.27% 96.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.22% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.18% 95.89%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.12% 92.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.01% 93.56%

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 21774948
LOTUS LTS0008220
wikiData Q104987593