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[(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate

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 05245b88-bd84-42a2-b24e-78c40309af8a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-20(17-31)15-21-24-22(28(24,4)5)14-19(3)29(26(21)34)16-18(2)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21-,22-,24+,25+,27-,29+,30-/m1/s1
InChI Key BMSQOSCSLGJQPZ-PQEBABGVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O6
Molecular Weight 498.60 g/mol
Exact Mass 498.29813906 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9642 96.42%
Caco-2 - 0.7339 73.39%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7395 73.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7980 79.80%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7131 71.31%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate + 0.8019 80.19%
CYP3A4 substrate + 0.7122 71.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9051 90.51%
CYP3A4 inhibition - 0.6594 65.94%
CYP2C9 inhibition + 0.6507 65.07%
CYP2C19 inhibition - 0.7579 75.79%
CYP2D6 inhibition - 0.8772 87.72%
CYP1A2 inhibition - 0.6258 62.58%
CYP2C8 inhibition + 0.6284 62.84%
CYP inhibitory promiscuity - 0.7816 78.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6161 61.61%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.5610 56.10%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7182 71.82%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6263 62.63%
skin sensitisation - 0.7903 79.03%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7835 78.35%
Acute Oral Toxicity (c) III 0.6081 60.81%
Estrogen receptor binding + 0.7300 73.00%
Androgen receptor binding + 0.7375 73.75%
Thyroid receptor binding + 0.5170 51.70%
Glucocorticoid receptor binding + 0.7540 75.40%
Aromatase binding + 0.6393 63.93%
PPAR gamma - 0.5072 50.72%
Honey bee toxicity - 0.7197 71.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6203 62.03%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL2996 Q05655 Protein kinase C delta 99.65% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 97.85% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.12% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 92.87% 89.63%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.47% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.13% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.08% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.89% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.20% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 87.32% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.96% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.38% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.38% 89.34%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.68% 92.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.20% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.68% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.20% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.58% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.42% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.25% 82.69%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.53% 82.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.31% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.18% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.11% 94.33%

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 11123921
NPASS NPC232333