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1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-[5-(2-methoxypropan-2-yl)-2-methyloxolan-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 5c886e39-6bd4-4f31-b2fd-72185f411ad3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-[5-(2-methoxypropan-2-yl)-2-methyloxolan-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) CC12CCC(OC1CCC(O2)C(=C)CCC(C3(CCC(O3)C(C)(C)O)C)O)C4(CCC(O4)C(C)(C)OC)C
SMILES (Isomeric) CC12CCC(OC1CCC(O2)C(=C)CCC(C3(CCC(O3)C(C)(C)O)C)O)C4(CCC(O4)C(C)(C)OC)C
InChI InChI=1S/C31H54O7/c1-20(10-12-22(32)29(6)17-14-23(37-29)27(2,3)33)21-11-13-25-30(7,36-21)19-16-26(35-25)31(8)18-15-24(38-31)28(4,5)34-9/h21-26,32-33H,1,10-19H2,2-9H3
InChI Key PRYCGPUULVNVNI-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 3.90
Atomic LogP (AlogP) 5.24
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-(2-methoxypropan-2-yl)-2-methyloxolan-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 + 0.9800 98.00%
Caco-2 - 0.7572 75.72%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6817 68.17%
OATP2B1 inhibitior - 0.5688 56.88%
OATP1B1 inhibitior + 0.8924 89.24%
OATP1B3 inhibitior + 0.8782 87.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7038 70.38%
P-glycoprotein inhibitior + 0.6259 62.59%
P-glycoprotein substrate - 0.5544 55.44%
CYP3A4 substrate + 0.7068 70.68%
CYP2C9 substrate - 0.7853 78.53%
CYP2D6 substrate - 0.7041 70.41%
CYP3A4 inhibition - 0.6271 62.71%
CYP2C9 inhibition - 0.7088 70.88%
CYP2C19 inhibition - 0.7307 73.07%
CYP2D6 inhibition - 0.8882 88.82%
CYP1A2 inhibition - 0.8002 80.02%
CYP2C8 inhibition - 0.5577 55.77%
CYP inhibitory promiscuity - 0.6604 66.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6513 65.13%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9273 92.73%
Skin irritation - 0.7016 70.16%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3955 39.55%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5452 54.52%
skin sensitisation - 0.7561 75.61%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6782 67.82%
Acute Oral Toxicity (c) III 0.4210 42.10%
Estrogen receptor binding + 0.6476 64.76%
Androgen receptor binding + 0.5846 58.46%
Thyroid receptor binding + 0.5740 57.40%
Glucocorticoid receptor binding + 0.7305 73.05%
Aromatase binding + 0.7031 70.31%
PPAR gamma + 0.5452 54.52%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9588 95.88%

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 97.55% 97.25%
CHEMBL233 P35372 Mu opioid receptor 97.16% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.71% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.44% 96.61%
CHEMBL2581 P07339 Cathepsin D 90.05% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.44% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.21% 98.05%
CHEMBL240 Q12809 HERG 86.71% 89.76%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.16% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 85.48% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.43% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.48% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.31% 86.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.28% 92.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.52% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.19% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.10% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.91% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.85% 96.21%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.76% 95.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.58% 89.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.58% 99.17%

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 75031077
LOTUS LTS0164600
wikiData Q105213996