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2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yl 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate

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 3eb4ebd6-438f-4f2f-80a5-cff978080e33
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yl 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H54O4/c1-9-10-11-14-25-21-30-32(27-20-23(2)15-16-28(27)36(6,7)40-30)33(38)31(25)34(39)41-35(4,5)26-17-19-37(8)18-12-13-24(3)29(37)22-26/h20-21,26-28,38H,9-19,22H2,1-8H3
InChI Key LTBABPUGMQQBAI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O4
Molecular Weight 562.80 g/mol
Exact Mass 562.40221020 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 10.00
Atomic LogP (AlogP) 9.98
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 2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yl 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 - 0.6716 67.16%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7254 72.54%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.7867 78.67%
OATP1B3 inhibitior + 0.8728 87.28%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9764 97.64%
P-glycoprotein inhibitior + 0.8042 80.42%
P-glycoprotein substrate + 0.5729 57.29%
CYP3A4 substrate + 0.7464 74.64%
CYP2C9 substrate - 0.5785 57.85%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.5411 54.11%
CYP2C9 inhibition + 0.5416 54.16%
CYP2C19 inhibition + 0.7010 70.10%
CYP2D6 inhibition - 0.8197 81.97%
CYP1A2 inhibition + 0.6553 65.53%
CYP2C8 inhibition + 0.8968 89.68%
CYP inhibitory promiscuity + 0.6364 63.64%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7244 72.44%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.6602 66.02%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis - 0.7591 75.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5052 50.52%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.7612 76.12%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6953 69.53%
Acute Oral Toxicity (c) III 0.6177 61.77%
Estrogen receptor binding + 0.7335 73.35%
Androgen receptor binding + 0.7990 79.90%
Thyroid receptor binding + 0.5188 51.88%
Glucocorticoid receptor binding + 0.8139 81.39%
Aromatase binding + 0.7770 77.70%
PPAR gamma + 0.6351 63.51%
Honey bee toxicity - 0.8023 80.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7175 71.75%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.77% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.29% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.20% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.97% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 96.16% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 93.80% 97.79%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.47% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.09% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.80% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.79% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.97% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.67% 96.61%
CHEMBL1871 P10275 Androgen Receptor 89.44% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.33% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 86.21% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.97% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.72% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.75% 82.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.69% 92.62%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.67% 96.37%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.41% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.40% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.97% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.90% 95.50%

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.
Cannabis sativa

Cross-Links

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PubChem 74336922
LOTUS LTS0259490
wikiData Q105156873