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(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol

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 334dfd16-5ddc-4c6c-a13a-949f4c1ef8bb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name (3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16-25,29-32H,7-15H2,1-6H3/t17-,18+,19-,20-,21+,22-,23+,24+,25+,26+,27+,28-/m0/s1
InChI Key VIJCVYMDNFFBAQ-QVZDPOQSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50O4
Molecular Weight 450.70 g/mol
Exact Mass 450.37091007 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9572 95.72%
Caco-2 - 0.6907 69.07%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5498 54.98%
OATP2B1 inhibitior - 0.5795 57.95%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5959 59.59%
P-glycoprotein inhibitior - 0.6626 66.26%
P-glycoprotein substrate + 0.5909 59.09%
CYP3A4 substrate + 0.7213 72.13%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.8761 87.61%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.7934 79.34%
CYP2D6 inhibition - 0.9643 96.43%
CYP1A2 inhibition - 0.8083 80.83%
CYP2C8 inhibition - 0.6701 67.01%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9187 91.87%
Skin irritation + 0.5582 55.82%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3958 39.58%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5658 56.58%
skin sensitisation - 0.7640 76.40%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7267 72.67%
Acute Oral Toxicity (c) III 0.3855 38.55%
Estrogen receptor binding + 0.7157 71.57%
Androgen receptor binding + 0.7872 78.72%
Thyroid receptor binding + 0.5945 59.45%
Glucocorticoid receptor binding + 0.6674 66.74%
Aromatase binding + 0.6124 61.24%
PPAR gamma - 0.5099 50.99%
Honey bee toxicity - 0.6825 68.25%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9564 95.64%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.92% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.14% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 92.62% 90.17%
CHEMBL3837 P07711 Cathepsin L 91.02% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.95% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.58% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.54% 97.09%
CHEMBL238 Q01959 Dopamine transporter 89.97% 95.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.68% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.51% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.31% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.08% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.89% 95.89%
CHEMBL1871 P10275 Androgen Receptor 86.59% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 86.19% 97.79%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.36% 98.05%
CHEMBL4302 P08183 P-glycoprotein 1 84.78% 92.98%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.50% 92.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.40% 89.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.67% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.40% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.27% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.90% 89.05%
CHEMBL2581 P07339 Cathepsin D 81.69% 98.95%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.18% 92.78%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.61% 96.47%
CHEMBL259 P32245 Melanocortin receptor 4 80.36% 95.38%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.24% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 80.10% 98.03%
CHEMBL242 Q92731 Estrogen receptor beta 80.02% 98.35%

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 10718409
LOTUS LTS0129846
wikiData Q105286850