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[11-hydroxy-17-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 327c5106-0a8b-4686-ab5e-94acf1fd0671
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [11-hydroxy-17-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2C(CC4(C3(CCC4C5CCC(OC5)C(C)(C)O)C)C)O)C
SMILES (Isomeric) CC(=O)OC1CCC2(C(C1(C)C)CCC3=C2C(CC4(C3(CCC4C5CCC(OC5)C(C)(C)O)C)C)O)C
InChI InChI=1S/C32H52O5/c1-19(33)37-25-14-15-30(6)24(28(25,2)3)11-10-22-27(30)23(34)17-32(8)21(13-16-31(22,32)7)20-9-12-26(36-18-20)29(4,5)35/h20-21,23-26,34-35H,9-18H2,1-8H3
InChI Key FGFAOYBESHLCOZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O5
Molecular Weight 516.80 g/mol
Exact Mass 516.38147475 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.20
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-hydroxy-17-[6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9867 98.67%
Caco-2 - 0.5954 59.54%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.9013 90.13%
OATP2B1 inhibitior - 0.7041 70.41%
OATP1B1 inhibitior + 0.7971 79.71%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7318 73.18%
BSEP inhibitior + 0.7463 74.63%
P-glycoprotein inhibitior + 0.5718 57.18%
P-glycoprotein substrate - 0.6207 62.07%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.8302 83.02%
CYP2C9 inhibition - 0.8221 82.21%
CYP2C19 inhibition - 0.8994 89.94%
CYP2D6 inhibition - 0.9208 92.08%
CYP1A2 inhibition - 0.8145 81.45%
CYP2C8 inhibition + 0.7131 71.31%
CYP inhibitory promiscuity - 0.8588 85.88%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6358 63.58%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9146 91.46%
Skin irritation + 0.4926 49.26%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4632 46.32%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6699 66.99%
skin sensitisation - 0.8694 86.94%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5888 58.88%
Acute Oral Toxicity (c) III 0.4490 44.90%
Estrogen receptor binding + 0.6951 69.51%
Androgen receptor binding + 0.7459 74.59%
Thyroid receptor binding + 0.5556 55.56%
Glucocorticoid receptor binding + 0.7531 75.31%
Aromatase binding + 0.7280 72.80%
PPAR gamma + 0.5600 56.00%
Honey bee toxicity - 0.6059 60.59%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9866 98.66%

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 97.73% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.29% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.54% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.77% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.76% 92.94%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.25% 94.78%
CHEMBL340 P08684 Cytochrome P450 3A4 87.12% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.86% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.45% 95.50%
CHEMBL5028 O14672 ADAM10 86.38% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.76% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.42% 94.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.60% 92.78%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.47% 89.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.24% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.70% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 83.46% 95.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.70% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.95% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.75% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.54% 95.89%

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 76374065
LOTUS LTS0251760
wikiData Q103818979