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(3S,5S,6R,7R,8S,9R,10R,13R,14S,17R)-3,6,7-trihydroxy-17-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-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 3a9628ce-fdfb-4664-9504-e90b334f5b47
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,5S,6R,7R,8S,9R,10R,13R,14S,17R)-3,6,7-trihydroxy-17-[(2S,5S)-5-[(1R)-1-hydroxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50O5/c1-15(2)19(17(4)30)8-7-16(3)21-14-23(32)25-24-20(10-12-29(21,25)6)28(5)11-9-18(31)13-22(28)26(33)27(24)34/h15-22,24-27,30-31,33-34H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21+,22+,24-,25-,26+,27+,28+,29+/m0/s1
InChI Key LRBORSRGSBLHKA-LZOAXQNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O5
Molecular Weight 478.70 g/mol
Exact Mass 478.36582469 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.6571 65.71%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.8074 80.74%
OATP2B1 inhibitior - 0.5804 58.04%
OATP1B1 inhibitior + 0.8713 87.13%
OATP1B3 inhibitior + 0.9630 96.30%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5951 59.51%
P-glycoprotein inhibitior - 0.5624 56.24%
P-glycoprotein substrate + 0.5696 56.96%
CYP3A4 substrate + 0.6891 68.91%
CYP2C9 substrate - 0.8312 83.12%
CYP2D6 substrate - 0.7607 76.07%
CYP3A4 inhibition - 0.8032 80.32%
CYP2C9 inhibition - 0.8825 88.25%
CYP2C19 inhibition - 0.8852 88.52%
CYP2D6 inhibition - 0.9713 97.13%
CYP1A2 inhibition - 0.8470 84.70%
CYP2C8 inhibition - 0.7353 73.53%
CYP inhibitory promiscuity - 0.9563 95.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7527 75.27%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9477 94.77%
Skin irritation + 0.6440 64.40%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6897 68.97%
Human Ether-a-go-go-Related Gene inhibition - 0.4639 46.39%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5222 52.22%
skin sensitisation - 0.7238 72.38%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6403 64.03%
Acute Oral Toxicity (c) III 0.6433 64.33%
Estrogen receptor binding + 0.7265 72.65%
Androgen receptor binding + 0.7457 74.57%
Thyroid receptor binding + 0.5301 53.01%
Glucocorticoid receptor binding + 0.6700 67.00%
Aromatase binding + 0.5354 53.54%
PPAR gamma - 0.5410 54.10%
Honey bee toxicity - 0.7914 79.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9774 97.74%

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 97.58% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.53% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.48% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 92.85% 90.17%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.38% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.51% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.25% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.49% 89.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.05% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.69% 98.75%
CHEMBL238 Q01959 Dopamine transporter 86.47% 95.88%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.34% 91.11%
CHEMBL1871 P10275 Androgen Receptor 84.97% 96.43%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.22% 96.38%
CHEMBL4302 P08183 P-glycoprotein 1 82.46% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.31% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 82.30% 95.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.28% 94.66%
CHEMBL4581 P52732 Kinesin-like protein 1 82.23% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.90% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.85% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.24% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.05% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.95% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.93% 90.08%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.15% 94.00%

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 5478952
LOTUS LTS0146720
wikiData Q105156046