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Stoloniferone 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 9104cb2e-b5b0-40f5-9bfa-d2cfcb358f0a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,6,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-8,16,18-22,24-25,29,31-32H,3,9-15H2,1-2,4-6H3/t18-,19+,20-,21+,22-,24-,25-,26-,27-,28+/m1/s1
InChI Key KUOJYQNHTYROAZ-WYFZZXIUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O4
Molecular Weight 444.60 g/mol
Exact Mass 444.32395988 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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5alpha,6beta,11alpha-trihydroxy-24-methylene-cholest-2-en-1-one
CHEBI:186928
LMST01031096
(5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,6,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one

2D Structure

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2D Structure of Stoloniferone I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.6482 64.82%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7340 73.40%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8812 88.12%
OATP1B3 inhibitior + 0.8419 84.19%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior - 0.5821 58.21%
P-glycoprotein substrate + 0.5940 59.40%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.8084 80.84%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.7264 72.64%
CYP2D6 inhibition - 0.9556 95.56%
CYP1A2 inhibition - 0.8775 87.75%
CYP2C8 inhibition - 0.6430 64.30%
CYP inhibitory promiscuity - 0.9160 91.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6700 67.00%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9635 96.35%
Skin irritation + 0.6458 64.58%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.7515 75.15%
Human Ether-a-go-go-Related Gene inhibition + 0.6869 68.69%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.5026 50.26%
skin sensitisation - 0.7090 70.90%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5867 58.67%
Acute Oral Toxicity (c) I 0.6910 69.10%
Estrogen receptor binding + 0.8303 83.03%
Androgen receptor binding + 0.7657 76.57%
Thyroid receptor binding + 0.6501 65.01%
Glucocorticoid receptor binding + 0.7334 73.34%
Aromatase binding + 0.6672 66.72%
PPAR gamma + 0.5354 53.54%
Honey bee toxicity - 0.7429 74.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9959 99.59%

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 98.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.07% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.18% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.13% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.93% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.09% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.19% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 89.81% 83.82%
CHEMBL1871 P10275 Androgen Receptor 89.12% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 88.07% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 87.51% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.72% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.62% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.56% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.49% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.25% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 82.88% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.28% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.93% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.77% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.43% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.36% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.40% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.04% 95.89%

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 16733531
LOTUS LTS0031985
wikiData Q75063870