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(3R,5S,8R,9S,10S,12R,13S,14S,16R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

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 8708211f-7206-4633-91ff-6b7e73adb485
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3R,5S,8R,9S,10S,12R,13S,14S,16R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50O3/c1-16(22-12-18(22)3)6-7-17(2)27-25(31)14-24-21-9-8-19-13-20(30)10-11-28(19,4)23(21)15-26(32)29(24,27)5/h16-27,30-32H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28+,29-/m1/s1
InChI Key FQDOIFQTUHMQKM-UFANMGPTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O3
Molecular Weight 446.70 g/mol
Exact Mass 446.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.66
H-Bond Acceptor 3
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 (3R,5S,8R,9S,10S,12R,13S,14S,16R,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 - 0.6510 65.10%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5515 55.15%
OATP2B1 inhibitior - 0.5823 58.23%
OATP1B1 inhibitior + 0.8902 89.02%
OATP1B3 inhibitior + 0.9674 96.74%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7604 76.04%
P-glycoprotein inhibitior - 0.6302 63.02%
P-glycoprotein substrate + 0.6274 62.74%
CYP3A4 substrate + 0.7025 70.25%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate + 0.3527 35.27%
CYP3A4 inhibition - 0.7680 76.80%
CYP2C9 inhibition - 0.7917 79.17%
CYP2C19 inhibition - 0.8790 87.90%
CYP2D6 inhibition - 0.9661 96.61%
CYP1A2 inhibition - 0.7263 72.63%
CYP2C8 inhibition - 0.7267 72.67%
CYP inhibitory promiscuity - 0.8210 82.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6614 66.14%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9126 91.26%
Skin irritation + 0.5725 57.25%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6944 69.44%
Human Ether-a-go-go-Related Gene inhibition - 0.5683 56.83%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5893 58.93%
skin sensitisation - 0.6689 66.89%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8771 87.71%
Acute Oral Toxicity (c) III 0.6608 66.08%
Estrogen receptor binding + 0.5854 58.54%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding + 0.5722 57.22%
Glucocorticoid receptor binding + 0.6749 67.49%
Aromatase binding + 0.6027 60.27%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7035 70.35%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9557 95.57%

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 96.15% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.09% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.31% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.81% 90.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.59% 89.05%
CHEMBL238 Q01959 Dopamine transporter 91.58% 95.88%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.06% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.46% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 89.36% 98.10%
CHEMBL1871 P10275 Androgen Receptor 88.69% 96.43%
CHEMBL233 P35372 Mu opioid receptor 88.57% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.94% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.89% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.02% 96.38%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.87% 96.03%
CHEMBL226 P30542 Adenosine A1 receptor 85.80% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.61% 98.05%
CHEMBL2581 P07339 Cathepsin D 83.40% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.65% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.22% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.08% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.77% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.34% 92.86%
CHEMBL206 P03372 Estrogen receptor alpha 81.30% 97.64%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.81% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.23% 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 10599514
LOTUS LTS0011438
wikiData Q104999560