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(2Z,6Z,10E,14Z,19S,23R,27S)-30-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol

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 31d33cb3-3b16-4976-8918-07caf390e316
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyprenols
IUPAC Name (2Z,6Z,10E,14Z,19S,23R,27S)-30-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol
SMILES (Canonical) CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)CCCC(C)(CCCC(C)(CCCC(C)(CCCC1(CCC(O1)C(C)(C)O)C)O)O)O
SMILES (Isomeric) C/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CO)/C)/C)/C)/CCC[C@@](C)(CCC[C@](C)(CCC[C@@](C)(CCC[C@@]1(CC[C@H](O1)C(C)(C)O)C)O)O)O
InChI InChI=1S/C45H82O6/c1-36(18-11-19-37(2)21-13-23-39(4)26-35-46)20-12-22-38(3)24-14-27-42(7,48)28-15-29-43(8,49)30-16-31-44(9,50)32-17-33-45(10)34-25-40(51-45)41(5,6)47/h18,21-22,26,40,46-50H,11-17,19-20,23-25,27-35H2,1-10H3/b36-18+,37-21-,38-22-,39-26-/t40-,42-,43+,44-,45+/m0/s1
InChI Key JVMGRPXMVYGAQN-AZTANQAHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H82O6
Molecular Weight 719.10 g/mol
Exact Mass 718.61114033 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 9.70
Atomic LogP (AlogP) 10.75
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,6Z,10E,14Z,19S,23R,27S)-30-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9598 95.98%
Caco-2 - 0.8262 82.62%
Blood Brain Barrier + 0.6385 63.85%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5761 57.61%
OATP2B1 inhibitior - 0.5664 56.64%
OATP1B1 inhibitior + 0.8708 87.08%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5541 55.41%
BSEP inhibitior + 0.8708 87.08%
P-glycoprotein inhibitior + 0.7208 72.08%
P-glycoprotein substrate - 0.6546 65.46%
CYP3A4 substrate + 0.6423 64.23%
CYP2C9 substrate - 0.8104 81.04%
CYP2D6 substrate - 0.7800 78.00%
CYP3A4 inhibition - 0.6628 66.28%
CYP2C9 inhibition - 0.7746 77.46%
CYP2C19 inhibition - 0.8180 81.80%
CYP2D6 inhibition - 0.9043 90.43%
CYP1A2 inhibition - 0.8433 84.33%
CYP2C8 inhibition + 0.4886 48.86%
CYP inhibitory promiscuity - 0.7809 78.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8328 83.28%
Carcinogenicity (trinary) Non-required 0.6256 62.56%
Eye corrosion - 0.9733 97.33%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.6658 66.58%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4261 42.61%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6650 66.50%
skin sensitisation - 0.6342 63.42%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7855 78.55%
Acute Oral Toxicity (c) III 0.6717 67.17%
Estrogen receptor binding + 0.7546 75.46%
Androgen receptor binding - 0.5105 51.05%
Thyroid receptor binding + 0.5285 52.85%
Glucocorticoid receptor binding + 0.6558 65.58%
Aromatase binding + 0.5930 59.30%
PPAR gamma + 0.6604 66.04%
Honey bee toxicity - 0.8557 85.57%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7789 77.89%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.72% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 95.90% 83.82%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.61% 92.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.27% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.18% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 89.20% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.20% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.30% 93.56%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.57% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.91% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.85% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.71% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.45% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.25% 89.05%
CHEMBL259 P32245 Melanocortin receptor 4 82.13% 95.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.86% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.67% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 80.19% 94.73%

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 163094538
LOTUS LTS0161987
wikiData Q105135833