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(1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol

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 29a9bd8f-edbe-4d20-be35-527f906b9703
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol
SMILES (Canonical) CC(=CCCC1(C(O1)C(CC(=CCCC(=CCCC(=CCCC(C(C)(C)O)O)C)C)C)O)C)C
SMILES (Isomeric) CC(=CCC[C@@]1([C@H](O1)[C@@H](C/C(=C/CC/C(=C/CC/C(=C/CCC(C(C)(C)O)O)/C)/C)/C)O)C)C
InChI InChI=1S/C30H52O4/c1-22(2)13-12-20-30(8)28(34-30)26(31)21-25(5)18-10-16-23(3)14-9-15-24(4)17-11-19-27(32)29(6,7)33/h13-14,17-18,26-28,31-33H,9-12,15-16,19-21H2,1-8H3/b23-14+,24-17+,25-18+/t26-,27?,28-,30-/m1/s1
InChI Key LPNKJWZZQWWOLJ-LDHSXERCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.95
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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(1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol

2D Structure

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2D Structure of (1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9141 91.41%
Caco-2 - 0.6276 62.76%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5618 56.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9136 91.36%
OATP1B3 inhibitior + 0.9481 94.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9115 91.15%
P-glycoprotein inhibitior + 0.6322 63.22%
P-glycoprotein substrate - 0.6617 66.17%
CYP3A4 substrate + 0.6324 63.24%
CYP2C9 substrate - 0.8004 80.04%
CYP2D6 substrate - 0.7769 77.69%
CYP3A4 inhibition - 0.7356 73.56%
CYP2C9 inhibition - 0.6787 67.87%
CYP2C19 inhibition - 0.5706 57.06%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.7085 70.85%
CYP2C8 inhibition - 0.7552 75.52%
CYP inhibitory promiscuity - 0.9018 90.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6519 65.19%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.5875 58.75%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6498 64.98%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.5740 57.40%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.4902 49.02%
Acute Oral Toxicity (c) III 0.5419 54.19%
Estrogen receptor binding + 0.7357 73.57%
Androgen receptor binding - 0.5177 51.77%
Thyroid receptor binding + 0.6378 63.78%
Glucocorticoid receptor binding + 0.6688 66.88%
Aromatase binding + 0.5984 59.84%
PPAR gamma + 0.6608 66.08%
Honey bee toxicity - 0.7185 71.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9226 92.26%

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 97.32% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.78% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.69% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.83% 85.14%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.49% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.08% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.99% 96.61%
CHEMBL233 P35372 Mu opioid receptor 85.60% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.34% 93.56%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.27% 92.68%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.85% 96.47%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 83.85% 93.85%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.43% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.15% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.07% 92.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.86% 97.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.80% 94.78%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.65% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.33% 99.17%

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 139587442
LOTUS LTS0008480
wikiData Q105155273