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17-(3,4-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

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 d1ae9d72-eb24-49e9-b330-8264a807e0d9
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 17-(3,4-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3
InChI Key LCZMVUQKRUXUPG-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48O4
Molecular Weight 436.70 g/mol
Exact Mass 436.35526001 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.38
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 17-(3,4-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9823 98.23%
Caco-2 - 0.7021 70.21%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6822 68.22%
OATP2B1 inhibitior - 0.5817 58.17%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.9604 96.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7320 73.20%
P-glycoprotein inhibitior - 0.6508 65.08%
P-glycoprotein substrate + 0.5364 53.64%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.6841 68.41%
CYP3A4 inhibition - 0.8541 85.41%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.8577 85.77%
CYP2D6 inhibition - 0.9708 97.08%
CYP1A2 inhibition - 0.8471 84.71%
CYP2C8 inhibition - 0.7658 76.58%
CYP inhibitory promiscuity - 0.9389 93.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7474 74.74%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8975 89.75%
Skin irritation + 0.5808 58.08%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4271 42.71%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5747 57.47%
skin sensitisation - 0.7001 70.01%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9401 94.01%
Acute Oral Toxicity (c) III 0.6112 61.12%
Estrogen receptor binding + 0.6408 64.08%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.6108 61.08%
Glucocorticoid receptor binding + 0.6934 69.34%
Aromatase binding + 0.5701 57.01%
PPAR gamma - 0.5065 50.65%
Honey bee toxicity - 0.7357 73.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9690 96.90%

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 98.70% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.04% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 97.34% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 96.85% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.95% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.33% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.29% 95.93%
CHEMBL268 P43235 Cathepsin K 92.62% 96.85%
CHEMBL3837 P07711 Cathepsin L 92.24% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.68% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.35% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 89.99% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.71% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.68% 85.31%
CHEMBL242 Q92731 Estrogen receptor beta 86.48% 98.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.03% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.69% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.60% 89.05%
CHEMBL299 P17252 Protein kinase C alpha 85.57% 98.03%
CHEMBL1871 P10275 Androgen Receptor 85.23% 96.43%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.08% 94.50%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.31% 83.10%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.20% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.87% 94.45%
CHEMBL4208 P20618 Proteasome component C5 82.00% 90.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.69% 95.36%
CHEMBL238 Q01959 Dopamine transporter 81.64% 95.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.37% 93.56%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 80.70% 93.85%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.36% 97.14%

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.
Ornithopus sativus

Cross-Links

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PubChem 72300878
LOTUS LTS0139048
wikiData Q105150094