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7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-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 848552b4-f8ef-457b-acde-03747b9c3e77
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC(C1(C)CCO)C2CC3C4(O3)CC(CCC4(C2=O)C)O
SMILES (Isomeric) CC(C)C(=C)CCC(C)C1CCC(C1(C)CCO)C2CC3C4(O3)CC(CCC4(C2=O)C)O
InChI InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17,19-24,29-30H,3,7-16H2,1-2,4-6H3
InChI Key NKDBUQIVVQRQDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O4
Molecular Weight 446.70 g/mol
Exact Mass 446.33960994 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 4
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 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(6-methyl-5-methylideneheptan-2-yl)cyclopentyl]-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9935 99.35%
Caco-2 - 0.5169 51.69%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6875 68.75%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8166 81.66%
OATP1B3 inhibitior + 0.9481 94.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7360 73.60%
BSEP inhibitior + 0.7112 71.12%
P-glycoprotein inhibitior - 0.5390 53.90%
P-glycoprotein substrate + 0.6066 60.66%
CYP3A4 substrate + 0.7072 70.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7980 79.80%
CYP3A4 inhibition - 0.6509 65.09%
CYP2C9 inhibition - 0.6888 68.88%
CYP2C19 inhibition - 0.8435 84.35%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.7981 79.81%
CYP2C8 inhibition + 0.4615 46.15%
CYP inhibitory promiscuity - 0.8510 85.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6580 65.80%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9477 94.77%
Skin irritation - 0.6359 63.59%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4282 42.82%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6061 60.61%
skin sensitisation - 0.7910 79.10%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6428 64.28%
Acute Oral Toxicity (c) I 0.3963 39.63%
Estrogen receptor binding + 0.7333 73.33%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding + 0.6543 65.43%
Glucocorticoid receptor binding + 0.8359 83.59%
Aromatase binding + 0.6935 69.35%
PPAR gamma + 0.5548 55.48%
Honey bee toxicity - 0.6398 63.98%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9877 98.77%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.47% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.06% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.52% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.39% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.60% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.41% 96.61%
CHEMBL299 P17252 Protein kinase C alpha 89.15% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.67% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.29% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.24% 89.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.69% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.29% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.27% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.60% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 84.06% 98.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.78% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.32% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.17% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 82.07% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 81.28% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.83% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.77% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.42% 93.04%

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 73019300
LOTUS LTS0087511
wikiData Q105180472