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3-[3-(6,10-Dimethylundeca-1,3,5,9-tetraen-2-yl)-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate

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 b32d2191-ca84-4afe-b17e-e67b31e90935
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 3-[3-(6,10-dimethylundeca-1,3,5,9-tetraen-2-yl)-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate
SMILES (Canonical) CCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CCC(C2O)C(=C)C=CC=C(C)CCC=C(C)C)(C)O
SMILES (Isomeric) CCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CCC(C2O)C(=C)C=CC=C(C)CCC=C(C)C)(C)O
InChI InChI=1S/C40H64O5/c1-8-9-10-11-12-13-14-23-37(42)45-28-17-22-36-34(33(6)29-41)24-26-39(7,44)40(36)27-25-35(38(40)43)32(5)21-16-20-31(4)19-15-18-30(2)3/h16,18,20-21,29,35-36,38,43-44H,5,8-15,17,19,22-28H2,1-4,6-7H3
InChI Key STJFJPTXDBOCEX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O5
Molecular Weight 624.90 g/mol
Exact Mass 624.47537514 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 10.10
Atomic LogP (AlogP) 9.69
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-(6,10-Dimethylundeca-1,3,5,9-tetraen-2-yl)-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9782 97.82%
Caco-2 - 0.8133 81.33%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7843 78.43%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.8464 84.64%
OATP1B3 inhibitior + 0.8989 89.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6525 65.25%
BSEP inhibitior + 0.9883 98.83%
P-glycoprotein inhibitior + 0.7580 75.80%
P-glycoprotein substrate + 0.6386 63.86%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9005 90.05%
CYP3A4 inhibition - 0.7628 76.28%
CYP2C9 inhibition - 0.6089 60.89%
CYP2C19 inhibition - 0.8732 87.32%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.9052 90.52%
CYP2C8 inhibition + 0.7760 77.60%
CYP inhibitory promiscuity - 0.8665 86.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6643 66.43%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9180 91.80%
Skin irritation + 0.4947 49.47%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6521 65.21%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8199 81.99%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5725 57.25%
Acute Oral Toxicity (c) II 0.3196 31.96%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding - 0.5121 51.21%
Glucocorticoid receptor binding + 0.7174 71.74%
Aromatase binding + 0.6093 60.93%
PPAR gamma + 0.5609 56.09%
Honey bee toxicity - 0.8101 81.01%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7318 73.18%
Fish aquatic toxicity + 1.0000 100.00%

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 98.03% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.88% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.65% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.76% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.09% 85.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.97% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 92.74% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.18% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.45% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 91.30% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.14% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.47% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.45% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.46% 92.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.17% 92.86%
CHEMBL340 P08684 Cytochrome P450 3A4 88.73% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.51% 97.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.41% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.15% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.10% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.06% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.00% 94.33%
CHEMBL2061 P19793 Retinoid X receptor alpha 84.30% 91.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.77% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.59% 93.56%
CHEMBL217 P14416 Dopamine D2 receptor 83.44% 95.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.31% 97.25%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.61% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.50% 96.90%
CHEMBL259 P32245 Melanocortin receptor 4 81.20% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.89% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.15% 92.88%

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.
Iris pseudacorus

Cross-Links

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PubChem 162949265
LOTUS LTS0187126
wikiData Q105260290