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2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxyanilino]cyclohexa-2,5-diene-1,4-dione

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 d72ff6aa-5429-4286-a420-3df36696dfc9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
IUPAC Name 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxyanilino]cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H57NO3/c1-26-11-9-13-36-39(26,5)19-17-28(3)41(36,7)24-30-21-32(15-16-35(30)45)43-34-23-33(44)22-31(38(34)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-37(40)42/h11-12,15-16,21-23,28-29,36-37,43,45H,9-10,13-14,17-20,24-25H2,1-8H3/t28-,29-,36+,37+,39+,40+,41+,42+/m0/s1
InChI Key ROZMQHNIWNVATE-DFRNTAFPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H57NO3
Molecular Weight 623.90 g/mol
Exact Mass 623.43384468 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 11.00
Atomic LogP (AlogP) 10.30
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxyanilino]cyclohexa-2,5-diene-1,4-dione

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 - 0.7930 79.30%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8088 80.88%
OATP2B1 inhibitior + 0.5767 57.67%
OATP1B1 inhibitior + 0.9000 90.00%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9912 99.12%
P-glycoprotein inhibitior + 0.8664 86.64%
P-glycoprotein substrate - 0.7106 71.06%
CYP3A4 substrate + 0.6528 65.28%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8283 82.83%
CYP3A4 inhibition - 0.5461 54.61%
CYP2C9 inhibition - 0.5588 55.88%
CYP2C19 inhibition + 0.5730 57.30%
CYP2D6 inhibition - 0.8086 80.86%
CYP1A2 inhibition + 0.6082 60.82%
CYP2C8 inhibition + 0.6477 64.77%
CYP inhibitory promiscuity + 0.8614 86.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.5734 57.34%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.6866 68.66%
Human Ether-a-go-go-Related Gene inhibition + 0.8940 89.40%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5443 54.43%
skin sensitisation - 0.8041 80.41%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.5751 57.51%
Acute Oral Toxicity (c) III 0.6569 65.69%
Estrogen receptor binding + 0.8088 80.88%
Androgen receptor binding + 0.7985 79.85%
Thyroid receptor binding + 0.6483 64.83%
Glucocorticoid receptor binding + 0.8224 82.24%
Aromatase binding + 0.6901 69.01%
PPAR gamma + 0.6919 69.19%
Honey bee toxicity - 0.8492 84.92%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5400 54.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.16% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.18% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.77% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.78% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.73% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.31% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 90.28% 94.75%
CHEMBL4530 P00488 Coagulation factor XIII 89.94% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.74% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.87% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.35% 91.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.90% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.25% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.58% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.45% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.17% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.44% 94.73%
CHEMBL4208 P20618 Proteasome component C5 80.76% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.72% 95.83%
CHEMBL2104 Q99571 P2X purinoceptor 4 80.70% 97.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.58% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.40% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10484051
LOTUS LTS0018454
wikiData Q105242547