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6-Hydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

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 b2e43b7f-98aa-4c5e-9002-a758ce9cf406
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 6-hydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC(C1(C)CCO)C2CCC3CC(CCC3(C2=O)C)O
SMILES (Isomeric) CC(C)C(=C)CCC(C)C1CCC(C1(C)CCO)C2CCC3CC(CCC3(C2=O)C)O
InChI InChI=1S/C28H48O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h18,20-25,29-30H,3,7-17H2,1-2,4-6H3
InChI Key XYHLUHZFBHYCOX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H48O3
Molecular Weight 432.70 g/mol
Exact Mass 432.36034539 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.18
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Hydroxy-2-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 - 0.5374 53.74%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8109 81.09%
OATP2B1 inhibitior - 0.5768 57.68%
OATP1B1 inhibitior + 0.7917 79.17%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5010 50.10%
BSEP inhibitior + 0.7147 71.47%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5540 55.40%
CYP3A4 substrate + 0.6852 68.52%
CYP2C9 substrate - 0.8407 84.07%
CYP2D6 substrate - 0.7921 79.21%
CYP3A4 inhibition - 0.7532 75.32%
CYP2C9 inhibition - 0.8462 84.62%
CYP2C19 inhibition - 0.9177 91.77%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.9221 92.21%
CYP2C8 inhibition - 0.6055 60.55%
CYP inhibitory promiscuity - 0.7231 72.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6478 64.78%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9350 93.50%
Skin irritation - 0.5812 58.12%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis - 0.7744 77.44%
Human Ether-a-go-go-Related Gene inhibition - 0.6978 69.78%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.5314 53.14%
skin sensitisation - 0.7592 75.92%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6461 64.61%
Acute Oral Toxicity (c) III 0.6467 64.67%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7516 75.16%
Thyroid receptor binding + 0.7040 70.40%
Glucocorticoid receptor binding + 0.8416 84.16%
Aromatase binding + 0.5922 59.22%
PPAR gamma + 0.5231 52.31%
Honey bee toxicity - 0.7608 76.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9937 99.37%

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 97.65% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.93% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.31% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.80% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.48% 96.77%
CHEMBL237 P41145 Kappa opioid receptor 91.20% 98.10%
CHEMBL2581 P07339 Cathepsin D 89.14% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.87% 89.05%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 88.04% 96.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.99% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.31% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.14% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.55% 92.62%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.30% 98.46%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.25% 94.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.06% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.98% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.56% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.16% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.46% 95.93%
CHEMBL233 P35372 Mu opioid receptor 81.07% 97.93%
CHEMBL340 P08684 Cytochrome P450 3A4 81.06% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.56% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.42% 96.47%
CHEMBL238 Q01959 Dopamine transporter 80.35% 95.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.13% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 73045956
LOTUS LTS0200066
wikiData Q105344485