PlantaeDB Logo
Login Sign-up

[(Z,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate

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 fbfde227-6780-4c69-b248-c47b350b284a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(Z,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36)/b21-11-/t23-,26+,28-,29+,31-/m1/s1
InChI Key VCFONRYZIFVUGC-LCWIKDIKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H48O6S
Molecular Weight 548.80 g/mol
Exact Mass 548.31716042 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.77
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(Z,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 - 0.7139 71.39%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5851 58.51%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8563 85.63%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9701 97.01%
P-glycoprotein inhibitior + 0.8012 80.12%
P-glycoprotein substrate + 0.6117 61.17%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7300 73.00%
CYP3A4 inhibition - 0.7812 78.12%
CYP2C9 inhibition - 0.7772 77.72%
CYP2C19 inhibition - 0.6939 69.39%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.7394 73.94%
CYP2C8 inhibition + 0.6591 65.91%
CYP inhibitory promiscuity + 0.5819 58.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9446 94.46%
Skin irritation - 0.7449 74.49%
Skin corrosion - 0.8500 85.00%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6728 67.28%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5571 55.71%
skin sensitisation - 0.7711 77.11%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7861 78.61%
Acute Oral Toxicity (c) III 0.6305 63.05%
Estrogen receptor binding + 0.7708 77.08%
Androgen receptor binding + 0.7600 76.00%
Thyroid receptor binding + 0.5820 58.20%
Glucocorticoid receptor binding + 0.7293 72.93%
Aromatase binding + 0.6026 60.26%
PPAR gamma + 0.6745 67.45%
Honey bee toxicity - 0.7167 71.67%
Biodegradation - 0.7750 77.50%
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 99.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.88% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.47% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.22% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 95.09% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.34% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.71% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.14% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 88.57% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.27% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.05% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.52% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.69% 94.62%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.60% 85.31%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.13% 93.99%
CHEMBL1951 P21397 Monoamine oxidase A 83.86% 91.49%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.69% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.53% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.05% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 82.85% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.25% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.18% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.47% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.04% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.60% 91.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.02% 94.08%

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 15515820
LOTUS LTS0085610
wikiData Q105283679