(5R,8R)-3-hydroxy-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde

Details

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Internal ID faf0c079-4093-4102-a834-6a2ba015961b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (5R,8R)-3-hydroxy-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
SMILES (Canonical) CC1CCC(C2=C1C=C(C(=C2)C=O)O)C(C)C
SMILES (Isomeric) C[C@@H]1CC[C@@H](C2=C1C=C(C(=C2)C=O)O)C(C)C
InChI InChI=1S/C15H20O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6-10,12,17H,4-5H2,1-3H3/t10-,12-/m1/s1
InChI Key XBEBUVYOVHQSMU-ZYHUDNBSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H20O2
Molecular Weight 232.32 g/mol
Exact Mass 232.146329876 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.84
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,8R)-3-hydroxy-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9130 91.30%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7609 76.09%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8390 83.90%
OATP1B3 inhibitior + 0.9615 96.15%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9397 93.97%
P-glycoprotein inhibitior - 0.9749 97.49%
P-glycoprotein substrate - 0.6465 64.65%
CYP3A4 substrate - 0.5413 54.13%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.7892 78.92%
CYP3A4 inhibition - 0.9627 96.27%
CYP2C9 inhibition - 0.7001 70.01%
CYP2C19 inhibition - 0.6710 67.10%
CYP2D6 inhibition - 0.9220 92.20%
CYP1A2 inhibition + 0.9711 97.11%
CYP2C8 inhibition - 0.9085 90.85%
CYP inhibitory promiscuity - 0.8176 81.76%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8322 83.22%
Carcinogenicity (trinary) Non-required 0.5988 59.88%
Eye corrosion - 0.9483 94.83%
Eye irritation - 0.9038 90.38%
Skin irritation + 0.5143 51.43%
Skin corrosion - 0.8376 83.76%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4433 44.33%
Micronuclear - 0.9182 91.82%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation + 0.5840 58.40%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8702 87.02%
Acute Oral Toxicity (c) III 0.8078 80.78%
Estrogen receptor binding - 0.8127 81.27%
Androgen receptor binding - 0.5453 54.53%
Thyroid receptor binding + 0.5809 58.09%
Glucocorticoid receptor binding - 0.5491 54.91%
Aromatase binding - 0.7020 70.20%
PPAR gamma - 0.5317 53.17%
Honey bee toxicity - 0.9306 93.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL2581 P07339 Cathepsin D 95.57% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.60% 91.11%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 93.76% 98.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.92% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.23% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.79% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.96% 99.18%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.87% 93.40%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.06% 90.24%
CHEMBL4208 P20618 Proteasome component C5 86.40% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.29% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.71% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.39% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.56% 92.94%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.18% 97.23%

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.
Ulmus glabra

Cross-Links

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PubChem 134981304
LOTUS LTS0264147
wikiData Q105324338