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[10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 2718b97b-e280-4a53-a4cd-5f2078e12fcc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h19,21,23-28H,3,8-18H2,1-2,4-7H3
InChI Key RHKAFUVNSPSADM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.00
Atomic LogP (AlogP) 8.21
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 + 1.0000 100.00%
Caco-2 - 0.6311 63.11%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6179 61.79%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8106 81.06%
OATP1B3 inhibitior - 0.7148 71.48%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8851 88.51%
P-glycoprotein inhibitior + 0.6198 61.98%
P-glycoprotein substrate - 0.6848 68.48%
CYP3A4 substrate + 0.7522 75.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7614 76.14%
CYP2C9 inhibition - 0.8955 89.55%
CYP2C19 inhibition + 0.6759 67.59%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.8873 88.73%
CYP2C8 inhibition - 0.7179 71.79%
CYP inhibitory promiscuity - 0.6792 67.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5238 52.38%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8733 87.33%
Skin irritation + 0.5227 52.27%
Skin corrosion - 0.9822 98.22%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5918 59.18%
skin sensitisation + 0.6342 63.42%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7024 70.24%
Acute Oral Toxicity (c) III 0.7714 77.14%
Estrogen receptor binding + 0.7928 79.28%
Androgen receptor binding + 0.6721 67.21%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7223 72.23%
Aromatase binding + 0.6139 61.39%
PPAR gamma + 0.6789 67.89%
Honey bee toxicity - 0.5917 59.17%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6155 61.55%
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 98.82% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.35% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.62% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 93.91% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.48% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.83% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 92.20% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.84% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.75% 96.77%
CHEMBL233 P35372 Mu opioid receptor 90.54% 97.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.51% 89.05%
CHEMBL2581 P07339 Cathepsin D 87.14% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.94% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.65% 98.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.42% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 85.39% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.17% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.08% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.80% 95.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.36% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.24% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.16% 94.33%
CHEMBL274 P51681 C-C chemokine receptor type 5 82.31% 98.77%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.89% 97.53%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.51% 95.36%
CHEMBL3921 Q9Y251 Heparanase 81.42% 94.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.34% 82.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.37% 98.33%
CHEMBL240 Q12809 HERG 80.35% 89.76%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.28% 89.50%

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 85808384
LOTUS LTS0160293
wikiData Q105236441