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(3S,5R,6S,10R,13R)-3,5,6-trihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-7,11-dione

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 a6e42884-d998-4400-9b9a-36859977e0d4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3S,5R,6S,10R,13R)-3,5,6-trihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-7,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O5/c1-15(2)7-6-8-16(3)18-9-10-19-21-22(20(29)14-25(18,19)4)26(5)12-11-17(28)13-27(26,32)24(31)23(21)30/h15-19,24,28,31-32H,6-14H2,1-5H3/t16?,17-,18?,19?,24+,25+,26+,27-/m0/s1
InChI Key MFFFLSGMWIHXLR-JRUOMOLTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O5
Molecular Weight 446.60 g/mol
Exact Mass 446.30322444 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,6S,10R,13R)-3,5,6-trihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-7,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9834 98.34%
Caco-2 + 0.5670 56.70%
Blood Brain Barrier + 0.8388 83.88%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.8055 80.55%
OATP2B1 inhibitior - 0.7220 72.20%
OATP1B1 inhibitior + 0.9189 91.89%
OATP1B3 inhibitior + 0.8748 87.48%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7532 75.32%
BSEP inhibitior + 0.7628 76.28%
P-glycoprotein inhibitior - 0.6671 66.71%
P-glycoprotein substrate + 0.5972 59.72%
CYP3A4 substrate + 0.6830 68.30%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.8060 80.60%
CYP2C9 inhibition - 0.8389 83.89%
CYP2C19 inhibition - 0.7834 78.34%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.9254 92.54%
CYP2C8 inhibition - 0.8396 83.96%
CYP inhibitory promiscuity - 0.9150 91.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6943 69.43%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9347 93.47%
Skin irritation + 0.6254 62.54%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4233 42.33%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5731 57.31%
skin sensitisation - 0.8018 80.18%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.4909 49.09%
Acute Oral Toxicity (c) I 0.5554 55.54%
Estrogen receptor binding + 0.7683 76.83%
Androgen receptor binding + 0.7813 78.13%
Thyroid receptor binding + 0.6276 62.76%
Glucocorticoid receptor binding + 0.8286 82.86%
Aromatase binding + 0.6448 64.48%
PPAR gamma - 0.5420 54.20%
Honey bee toxicity - 0.8598 85.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9933 99.33%

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 96.19% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.10% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.80% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.60% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.86% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 90.71% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.41% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.38% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.15% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.76% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.98% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.78% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 84.77% 98.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.27% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.88% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.36% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.03% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.98% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.82% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.09% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.95% 92.62%
CHEMBL1871 P10275 Androgen Receptor 80.94% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 80.04% 95.93%

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 10003719
LOTUS LTS0152958
wikiData Q105162621