PlantaeDB Logo
Login Sign-up

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

Top
Internal ID 03a514d7-f65f-407c-a9c6-91d440b3b47f
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]-5-[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/c1-26-11-9-13-37-39(26,5)19-17-28(3)41(37,7)24-30-21-32(15-16-34(30)44)43-33-23-35(45)31(22-36(33)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-38(40)42/h11-12,15-16,21-23,28-29,37-38,43-44H,9-10,13-14,17-20,24-25H2,1-8H3/t28-,29-,37+,38+,39+,40+,41+,42+/m0/s1
InChI Key GIDUUZJAUQOFGZ-MSDOHMIRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
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

Top
There are no found synonyms.

2D Structure

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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 - 0.8087 80.87%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8088 80.88%
OATP2B1 inhibitior + 0.7173 71.73%
OATP1B1 inhibitior + 0.9085 90.85%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.8499 84.99%
P-glycoprotein substrate - 0.7316 73.16%
CYP3A4 substrate + 0.6668 66.68%
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 + 0.5307 53.07%
CYP inhibitory promiscuity + 0.8614 86.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.5734 57.34%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.6403 64.03%
Human Ether-a-go-go-Related Gene inhibition + 0.8336 83.36%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5134 51.34%
skin sensitisation - 0.8041 80.41%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6988 69.88%
Acute Oral Toxicity (c) III 0.6569 65.69%
Estrogen receptor binding + 0.8484 84.84%
Androgen receptor binding + 0.7830 78.30%
Thyroid receptor binding + 0.6442 64.42%
Glucocorticoid receptor binding + 0.8273 82.73%
Aromatase binding + 0.7049 70.49%
PPAR gamma + 0.6989 69.89%
Honey bee toxicity - 0.8243 82.43%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 99.31% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.19% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.37% 94.75%
CHEMBL4530 P00488 Coagulation factor XIII 89.99% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.84% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.99% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.84% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.50% 93.40%
CHEMBL4208 P20618 Proteasome component C5 83.13% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.66% 99.15%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.05% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.77% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 81.11% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.06% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.73% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.59% 94.45%
CHEMBL2581 P07339 Cathepsin D 80.56% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.49% 99.23%

Plants that contains it

Top
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

Top
PubChem 10077665
LOTUS LTS0064955
wikiData Q105008904