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(7R,8R,9S,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2S,3R,5R)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 8515dfe3-8e3b-4dc8-b272-b9890aab9d67
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name (7R,8R,9S,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2S,3R,5R)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O5/c1-16(23(31)15-28(6,33)25(2,3)32)19-7-8-20-24-21(10-12-27(19,20)5)26(4)11-9-18(29)13-17(26)14-22(24)30/h9,11,13,16,19-24,30-33H,7-8,10,12,14-15H2,1-6H3/t16-,19+,20+,21-,22+,23+,24+,26+,27-,28+/m0/s1
InChI Key ZNOYEDHMEIFYLB-MQXWAILBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O5
Molecular Weight 460.60 g/mol
Exact Mass 460.31887450 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 5
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 (7R,8R,9S,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2S,3R,5R)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.7186 71.86%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9124 91.24%
P-glycoprotein inhibitior - 0.5175 51.75%
P-glycoprotein substrate + 0.5181 51.81%
CYP3A4 substrate + 0.7279 72.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8821 88.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9722 97.22%
Skin irritation + 0.6255 62.55%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6281 62.81%
Human Ether-a-go-go-Related Gene inhibition - 0.3720 37.20%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5958 59.58%
skin sensitisation - 0.7756 77.56%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8902 89.02%
Acute Oral Toxicity (c) I 0.5472 54.72%
Estrogen receptor binding + 0.8598 85.98%
Androgen receptor binding + 0.8224 82.24%
Thyroid receptor binding + 0.7197 71.97%
Glucocorticoid receptor binding + 0.8216 82.16%
Aromatase binding + 0.7842 78.42%
PPAR gamma - 0.5336 53.36%
Honey bee toxicity - 0.8303 83.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9906 99.06%

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 99.09% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.51% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.29% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.48% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.09% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.72% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.21% 93.04%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.16% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.08% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 87.50% 97.79%
CHEMBL1871 P10275 Androgen Receptor 86.72% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.52% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.35% 97.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.43% 92.68%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.66% 90.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.53% 96.61%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.69% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.94% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 82.00% 97.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.14% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.12% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 80.65% 94.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.45% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.44% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.24% 100.00%

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 162896998
LOTUS LTS0108118
wikiData Q105380157