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[1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] octanoate

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 71a033c6-6e5a-45b5-9bc3-86cba346a610
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] octanoate
SMILES (Canonical) CCCCCCCC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CC=C(C)C=C
SMILES (Isomeric) CCCCCCCC(=O)OC1CC2C(C(CC(C23C(OC(C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CC=C(C)C=C
InChI InChI=1S/C32H48O8/c1-8-10-11-12-13-14-28(36)39-24-18-25-29(37-22(5)33)40-30(38-23(6)34)32(25)26(19-24)31(7,16-15-20(3)9-2)21(4)17-27(32)35/h9,15,18,21,24,26-27,29-30,35H,2,8,10-14,16-17,19H2,1,3-7H3
InChI Key JSRNYFZABVRKOO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O8
Molecular Weight 560.70 g/mol
Exact Mass 560.33491849 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.93
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] octanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.7536 75.36%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6232 62.32%
OATP2B1 inhibitior - 0.8633 86.33%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9427 94.27%
P-glycoprotein inhibitior + 0.8029 80.29%
P-glycoprotein substrate + 0.6033 60.33%
CYP3A4 substrate + 0.7001 70.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition + 0.8340 83.40%
CYP2C9 inhibition - 0.7995 79.95%
CYP2C19 inhibition - 0.8021 80.21%
CYP2D6 inhibition - 0.9261 92.61%
CYP1A2 inhibition - 0.6766 67.66%
CYP2C8 inhibition + 0.7055 70.55%
CYP inhibitory promiscuity - 0.7826 78.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5642 56.42%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9230 92.30%
Skin irritation + 0.7324 73.24%
Skin corrosion - 0.9119 91.19%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7751 77.51%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8505 85.05%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.5196 51.96%
Acute Oral Toxicity (c) III 0.5777 57.77%
Estrogen receptor binding + 0.7749 77.49%
Androgen receptor binding + 0.6113 61.13%
Thyroid receptor binding - 0.5842 58.42%
Glucocorticoid receptor binding + 0.7796 77.96%
Aromatase binding + 0.6935 69.35%
PPAR gamma + 0.6251 62.51%
Honey bee toxicity - 0.7937 79.37%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7123 71.23%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.65% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.62% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 93.36% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.05% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.21% 96.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.40% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 87.20% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.93% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 86.90% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.98% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.73% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.51% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.19% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.96% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.83% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.90% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.58% 91.19%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.87% 85.94%

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 162964948
LOTUS LTS0140563
wikiData Q105134541