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Hypoxylonol

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 a0621ee9-202d-4d11-bde1-745ee599ced9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
IUPAC Name [2-[(3R,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]-2-hydroxypropyl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(32)35-24-31(4,34)26-21-22-30(3,33)28-20-19-25(2)27(28)23-26/h25-28,33-34H,5-24H2,1-4H3/t25-,26+,27-,28+,30-,31?/m1/s1
InChI Key RKZYIKOFJUIEIF-FAFIMOCLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H58O4
Molecular Weight 494.80 g/mol
Exact Mass 494.43351033 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 9.70
Atomic LogP (AlogP) 7.98
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 17

Synonyms

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[2-[(3R,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]-2-hydroxypropyl] hexadecanoate
(2-((3R,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl)-2-hydroxypropyl) hexadecanoate
2-((3R,3AR,5S,8R,8as)-8-hydroxy-3,8-dimethyl-decahydroazulen-5-yl)-2-hydroxypropyl hexadecanoic acid
2-[(3R,3AR,5S,8R,8as)-8-hydroxy-3,8-dimethyl-decahydroazulen-5-yl]-2-hydroxypropyl hexadecanoic acid
RefChem:147490
CHEBI:224598

2D Structure

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2D Structure of Hypoxylonol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 - 0.6706 67.06%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6844 68.44%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8738 87.38%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9292 92.92%
BSEP inhibitior + 0.6849 68.49%
P-glycoprotein inhibitior - 0.4944 49.44%
P-glycoprotein substrate - 0.5859 58.59%
CYP3A4 substrate + 0.7100 71.00%
CYP2C9 substrate - 0.6261 62.61%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.8276 82.76%
CYP2C9 inhibition - 0.7505 75.05%
CYP2C19 inhibition - 0.8377 83.77%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.7199 71.99%
CYP2C8 inhibition + 0.6263 62.63%
CYP inhibitory promiscuity - 0.9473 94.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7232 72.32%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.7964 79.64%
Skin irritation - 0.6518 65.18%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.8137 81.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5430 54.30%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.5046 50.46%
skin sensitisation - 0.8275 82.75%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8446 84.46%
Acute Oral Toxicity (c) III 0.5548 55.48%
Estrogen receptor binding + 0.6024 60.24%
Androgen receptor binding + 0.5373 53.73%
Thyroid receptor binding - 0.6915 69.15%
Glucocorticoid receptor binding + 0.5654 56.54%
Aromatase binding - 0.5509 55.09%
PPAR gamma + 0.5261 52.61%
Honey bee toxicity - 0.8180 81.80%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7593 75.93%
Fish aquatic toxicity + 0.9299 92.99%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.75% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 98.44% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 96.73% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.66% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.51% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.30% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 92.77% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.47% 100.00%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.02% 91.11%
CHEMBL1871 P10275 Androgen Receptor 91.96% 96.43%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.62% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.00% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.21% 97.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.97% 92.68%
CHEMBL240 Q12809 HERG 89.93% 89.76%
CHEMBL340 P08684 Cytochrome P450 3A4 89.79% 91.19%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.50% 100.00%
CHEMBL233 P35372 Mu opioid receptor 87.12% 97.93%
CHEMBL3045 P05771 Protein kinase C beta 86.94% 97.63%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.68% 96.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 86.21% 95.27%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.58% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.48% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.40% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.36% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.52% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.89% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.80% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.31% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.74% 96.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.44% 89.05%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.03% 97.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.65% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.53% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.30% 97.14%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.74% 96.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.60% 92.94%

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.
There are no matching plants.

Cross-Links

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PubChem 139587789
LOTUS LTS0158107
wikiData Q77574113