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[8-Hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] dodecanoate

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 f5fcf4a2-c8f3-4b23-9cab-dc268a69d319
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)CO)O)C)C)C
SMILES (Isomeric) CCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CC(C5(C4CC(CC5)(C)C)CO)O)C)C)C
InChI InChI=1S/C42H72O4/c1-9-10-11-12-13-14-15-16-17-18-36(45)46-35-22-23-39(6)32(38(35,4)5)21-24-40(7)33(39)20-19-30-31-27-37(2,3)25-26-42(31,29-43)34(44)28-41(30,40)8/h19,31-35,43-44H,9-18,20-29H2,1-8H3
InChI Key OCWQBKDABYCBPW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O4
Molecular Weight 641.00 g/mol
Exact Mass 640.54306077 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 12.70
Atomic LogP (AlogP) 10.58
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-Hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] dodecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 - 0.7909 79.09%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8228 82.28%
OATP2B1 inhibitior - 0.5662 56.62%
OATP1B1 inhibitior + 0.7740 77.40%
OATP1B3 inhibitior - 0.3377 33.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6661 66.61%
BSEP inhibitior + 0.9087 90.87%
P-glycoprotein inhibitior + 0.6977 69.77%
P-glycoprotein substrate - 0.6032 60.32%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.7213 72.13%
CYP2C9 inhibition - 0.7289 72.89%
CYP2C19 inhibition - 0.8703 87.03%
CYP2D6 inhibition - 0.9154 91.54%
CYP1A2 inhibition - 0.8667 86.67%
CYP2C8 inhibition + 0.6339 63.39%
CYP inhibitory promiscuity - 0.7345 73.45%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6937 69.37%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.5258 52.58%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.7954 79.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6514 65.14%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8107 81.07%
skin sensitisation - 0.8490 84.90%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8609 86.09%
Acute Oral Toxicity (c) III 0.7317 73.17%
Estrogen receptor binding + 0.6925 69.25%
Androgen receptor binding + 0.6993 69.93%
Thyroid receptor binding - 0.5286 52.86%
Glucocorticoid receptor binding + 0.6171 61.71%
Aromatase binding + 0.6317 63.17%
PPAR gamma + 0.5907 59.07%
Honey bee toxicity - 0.8404 84.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7334 73.34%
Fish aquatic toxicity + 0.9935 99.35%

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 98.73% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.55% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.22% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.23% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.68% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.64% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.04% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 92.23% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 92.06% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.01% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.35% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.17% 82.69%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.47% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.07% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.01% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.54% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.82% 97.29%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.62% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.58% 97.79%
CHEMBL4302 P08183 P-glycoprotein 1 83.95% 92.98%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.65% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.62% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.56% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.59% 95.50%

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.
Arnica lonchophylla

Cross-Links

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PubChem 163012887
LOTUS LTS0205614
wikiData Q105189629