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[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 a84f476b-769a-4bd2-886d-554dd41d0325
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H74O4/c1-10-11-12-13-14-15-16-17-18-19-37(44)46-36-25-26-39(6)34(38(36,4)5)24-28-41(8)35(39)21-20-31-32(22-27-40(31,41)7)42(9,45)29-23-33(43)30(2)3/h31-36,43,45H,2,10-29H2,1,3-9H3
InChI Key XNRKIMUVDMXMIV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H74O4
Molecular Weight 643.00 g/mol
Exact Mass 642.55871084 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 13.30
Atomic LogP (AlogP) 10.97
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 + 0.9959 99.59%
Caco-2 - 0.8205 82.05%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7456 74.56%
OATP2B1 inhibitior - 0.5615 56.15%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior - 0.2717 27.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8143 81.43%
P-glycoprotein inhibitior + 0.7002 70.02%
P-glycoprotein substrate + 0.5369 53.69%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.5878 58.78%
CYP2C9 inhibition - 0.8352 83.52%
CYP2C19 inhibition - 0.8491 84.91%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.9212 92.12%
CYP2C8 inhibition + 0.6463 64.63%
CYP inhibitory promiscuity - 0.6691 66.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6941 69.41%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.8964 89.64%
Skin irritation + 0.6344 63.44%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3689 36.89%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.6644 66.44%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8455 84.55%
Acute Oral Toxicity (c) I 0.4257 42.57%
Estrogen receptor binding + 0.6464 64.64%
Androgen receptor binding + 0.7431 74.31%
Thyroid receptor binding - 0.5851 58.51%
Glucocorticoid receptor binding - 0.4671 46.71%
Aromatase binding + 0.6453 64.53%
PPAR gamma + 0.6177 61.77%
Honey bee toxicity - 0.7403 74.03%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7018 70.18%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.61% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 97.06% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.54% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.33% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.13% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.02% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.91% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.61% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.58% 85.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.34% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 92.87% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.98% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 90.37% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.00% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.34% 91.19%
CHEMBL240 Q12809 HERG 86.97% 89.76%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.59% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.33% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.16% 92.62%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.66% 96.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.43% 85.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.97% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.67% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.50% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.59% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 83.07% 92.97%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.33% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.42% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.41% 96.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.20% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.01% 92.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.12% 96.38%

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 162850060
LOTUS LTS0034475
wikiData Q105331926