8-(3,3-Dimethyloxiran-2-yl)-2-[5-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol

Details

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Internal ID 877da851-dceb-4adb-80af-c79bc2d66507
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 8-(3,3-dimethyloxiran-2-yl)-2-[5-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
SMILES (Canonical) CC(=CCCC(C)(C1CCC(O1)C2(CCC(O2)C3(CCC(O3)C(C)(C)O)C)C)O)CCC4C(O4)(C)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC(O1)C2(CCC(O2)C3(CCC(O3)C(C)(C)O)C)C)O)CCC4C(O4)(C)C
InChI InChI=1S/C30H52O6/c1-20(11-12-22-27(4,5)34-22)10-9-17-28(6,32)23-13-14-24(33-23)29(7)19-16-25(36-29)30(8)18-15-21(35-30)26(2,3)31/h10,21-25,31-32H,9,11-19H2,1-8H3
InChI Key MVNNEPVTEFGSLB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O6
Molecular Weight 508.70 g/mol
Exact Mass 508.37638937 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.62
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(3,3-Dimethyloxiran-2-yl)-2-[5-[5-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9654 96.54%
Caco-2 - 0.6668 66.68%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5500 55.00%
OATP2B1 inhibitior - 0.5665 56.65%
OATP1B1 inhibitior + 0.9009 90.09%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7465 74.65%
P-glycoprotein inhibitior + 0.6846 68.46%
P-glycoprotein substrate - 0.6006 60.06%
CYP3A4 substrate + 0.6529 65.29%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.7735 77.35%
CYP3A4 inhibition - 0.7149 71.49%
CYP2C9 inhibition - 0.7157 71.57%
CYP2C19 inhibition - 0.7058 70.58%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.7188 71.88%
CYP2C8 inhibition - 0.6131 61.31%
CYP inhibitory promiscuity - 0.6864 68.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8628 86.28%
Carcinogenicity (trinary) Non-required 0.5743 57.43%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.6273 62.73%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4118 41.18%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5775 57.75%
skin sensitisation - 0.6663 66.63%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6356 63.56%
Acute Oral Toxicity (c) III 0.5156 51.56%
Estrogen receptor binding + 0.7087 70.87%
Androgen receptor binding + 0.5407 54.07%
Thyroid receptor binding + 0.5576 55.76%
Glucocorticoid receptor binding + 0.6817 68.17%
Aromatase binding + 0.7197 71.97%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.7768 77.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9417 94.17%

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 98.63% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.42% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.41% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.16% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.77% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.73% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 89.95% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.84% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.79% 95.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.08% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.69% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.38% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.79% 89.05%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.95% 97.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.47% 97.47%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.04% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.97% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.95% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.67% 98.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.43% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.67% 97.28%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.62% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.49% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.47% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 80.16% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.05% 96.95%

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.
Spathelia glabrescens

Cross-Links

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PubChem 73801543
LOTUS LTS0234082
wikiData Q105173173