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Methyl 2-hydroxy-3a,5a-dimethyl-6-(6-methylhept-5-en-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

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 7f182b0b-56fc-4d39-b9fa-f6ba1168252b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name methyl 2-hydroxy-3a,5a-dimethyl-6-(6-methylhept-5-en-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O4/c1-17(2)8-7-9-18(3)20-12-13-21-19-10-11-23-24(29)28(31,25(30)32-6)16-27(23,5)22(19)14-15-26(20,21)4/h8,11,18-22,31H,7,9-10,12-16H2,1-6H3
InChI Key OXCLERMCUJFPAJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O4
Molecular Weight 442.60 g/mol
Exact Mass 442.30830982 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.64
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-hydroxy-3a,5a-dimethyl-6-(6-methylhept-5-en-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.5297 52.97%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8090 80.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8647 86.47%
OATP1B3 inhibitior + 0.8202 82.02%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9648 96.48%
P-glycoprotein inhibitior + 0.6460 64.60%
P-glycoprotein substrate + 0.5265 52.65%
CYP3A4 substrate + 0.7440 74.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9011 90.11%
CYP3A4 inhibition - 0.7828 78.28%
CYP2C9 inhibition - 0.8256 82.56%
CYP2C19 inhibition - 0.8891 88.91%
CYP2D6 inhibition - 0.9562 95.62%
CYP1A2 inhibition - 0.9017 90.17%
CYP2C8 inhibition - 0.7173 71.73%
CYP inhibitory promiscuity - 0.9452 94.52%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6507 65.07%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9705 97.05%
Skin irritation + 0.6257 62.57%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7029 70.29%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.6118 61.18%
skin sensitisation - 0.8142 81.42%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7667 76.67%
Acute Oral Toxicity (c) I 0.5586 55.86%
Estrogen receptor binding + 0.7316 73.16%
Androgen receptor binding + 0.7936 79.36%
Thyroid receptor binding + 0.5731 57.31%
Glucocorticoid receptor binding + 0.8748 87.48%
Aromatase binding + 0.7434 74.34%
PPAR gamma - 0.5162 51.62%
Honey bee toxicity - 0.7465 74.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9916 99.16%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.76% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.07% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.66% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.86% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.41% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 86.16% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.08% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.65% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.62% 85.30%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.71% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.69% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.55% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 83.53% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.53% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.37% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.03% 92.88%
CHEMBL5028 O14672 ADAM10 81.86% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.34% 95.89%
CHEMBL1871 P10275 Androgen Receptor 81.15% 96.43%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.92% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.39% 90.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.23% 95.71%

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 15608827
LOTUS LTS0084888
wikiData Q105202504