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Stereinone I

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 a0c00fef-c146-4c87-8c93-c0a580351a82
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5R,10S,12R,13R,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-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(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)O)C)C
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)O)C)C
InChI InChI=1S/C32H54O5/c1-19(10-13-25(34)29(5,6)36)21-14-17-31(8)22-11-12-24-28(3,4)27(37-20(2)33)15-16-30(24,7)23(22)18-26(35)32(21,31)9/h19,21,24-27,34-36H,10-18H2,1-9H3/t19-,21-,24+,25+,26-,27+,30-,31+,32+/m1/s1
InChI Key VONUTBNGQSASQX-JVXVSLEUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H54O5
Molecular Weight 518.80 g/mol
Exact Mass 518.39712482 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.19
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Stereinone I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 - 0.6527 65.27%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8628 86.28%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.7139 71.39%
OATP1B3 inhibitior - 0.2567 25.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.5964 59.64%
P-glycoprotein inhibitior - 0.4539 45.39%
P-glycoprotein substrate - 0.5063 50.63%
CYP3A4 substrate + 0.6997 69.97%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.8340 83.40%
CYP2C9 inhibition - 0.8108 81.08%
CYP2C19 inhibition - 0.8250 82.50%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.8800 88.00%
CYP2C8 inhibition + 0.4826 48.26%
CYP inhibitory promiscuity - 0.8786 87.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7004 70.04%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9222 92.22%
Skin irritation + 0.6596 65.96%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6781 67.81%
Human Ether-a-go-go-Related Gene inhibition - 0.4737 47.37%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.7593 75.93%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5104 51.04%
Acute Oral Toxicity (c) III 0.4187 41.87%
Estrogen receptor binding + 0.6662 66.62%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.5866 58.66%
Glucocorticoid receptor binding + 0.7045 70.45%
Aromatase binding + 0.7011 70.11%
PPAR gamma + 0.5709 57.09%
Honey bee toxicity - 0.7082 70.82%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL2581 P07339 Cathepsin D 98.33% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.56% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.43% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 89.08% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.13% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.57% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.25% 89.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.69% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.37% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.10% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.94% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.59% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.13% 97.09%
CHEMBL5028 O14672 ADAM10 83.10% 97.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.61% 94.78%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.59% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.85% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.37% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.11% 85.14%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.86% 82.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.38% 91.24%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.15% 92.78%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.09% 95.42%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.04% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.02% 96.47%

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 146684314
LOTUS LTS0047454
wikiData Q105290299