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1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-methoxy-2-methyl-5-propan-2-yloxolan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pent-4-en-1-ol

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 e0b12df3-47cd-4ba2-9a7e-9f32e22afab1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-methoxy-2-methyl-5-propan-2-yloxolan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pent-4-en-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H54O7/c1-20(2)31(34-9)19-18-30(8,38-31)26-15-17-29(7)25(35-26)13-11-22(36-29)21(3)10-12-23(32)28(6)16-14-24(37-28)27(4,5)33/h20,22-26,32-33H,3,10-19H2,1-2,4-9H3
InChI Key QRLJBIOJVMMPOR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H54O7
Molecular Weight 538.80 g/mol
Exact Mass 538.38695406 g/mol
Topological Polar Surface Area (TPSA) 86.60 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-methoxy-2-methyl-5-propan-2-yloxolan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pent-4-en-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9739 97.39%
Caco-2 - 0.7501 75.01%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7280 72.80%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8758 87.58%
OATP1B3 inhibitior - 0.2372 23.72%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4877 48.77%
P-glycoprotein inhibitior + 0.6427 64.27%
P-glycoprotein substrate + 0.5183 51.83%
CYP3A4 substrate + 0.7052 70.52%
CYP2C9 substrate - 0.7865 78.65%
CYP2D6 substrate - 0.8005 80.05%
CYP3A4 inhibition - 0.6324 63.24%
CYP2C9 inhibition - 0.7672 76.72%
CYP2C19 inhibition - 0.7695 76.95%
CYP2D6 inhibition - 0.8963 89.63%
CYP1A2 inhibition - 0.8474 84.74%
CYP2C8 inhibition + 0.5436 54.36%
CYP inhibitory promiscuity - 0.7550 75.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5922 59.22%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9291 92.91%
Skin irritation - 0.6202 62.02%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4226 42.26%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5467 54.67%
skin sensitisation - 0.8136 81.36%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5573 55.73%
Acute Oral Toxicity (c) I 0.4988 49.88%
Estrogen receptor binding + 0.6280 62.80%
Androgen receptor binding + 0.6213 62.13%
Thyroid receptor binding + 0.5677 56.77%
Glucocorticoid receptor binding + 0.7683 76.83%
Aromatase binding + 0.7275 72.75%
PPAR gamma + 0.5724 57.24%
Honey bee toxicity - 0.6815 68.15%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9723 97.23%

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 98.85% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL233 P35372 Mu opioid receptor 95.55% 97.93%
CHEMBL2581 P07339 Cathepsin D 93.26% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.70% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.31% 98.05%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.23% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.25% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.04% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.18% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.16% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.95% 95.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.87% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.08% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.61% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.24% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.64% 92.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.09% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.51% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.29% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 84.25% 94.73%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.57% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.36% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.57% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.48% 91.07%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.34% 82.50%
CHEMBL4581 P52732 Kinesin-like protein 1 81.22% 93.18%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.28% 95.71%

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 75031020
LOTUS LTS0000861
wikiData Q105226467