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2-methyl-6-[(5S,10S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

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 fcb1f15f-f4f4-4273-99b7-4c08b4c4c4f3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids
IUPAC Name 2-methyl-6-[(5S,10S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44O5/c1-14(5-4-6-15(2)25(30)31)18-7-8-19-23(18)22(29)13-20-24(19)21(28)12-16-11-17(27)9-10-26(16,20)3/h14-24,27-29H,4-13H2,1-3H3,(H,30,31)/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,26-/m0/s1
InChI Key FFKCDLGZUKVOSI-DFWSKRRBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44O5
Molecular Weight 436.60 g/mol
Exact Mass 436.31887450 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 4
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 2-methyl-6-[(5S,10S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 - 0.7710 77.10%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7375 73.75%
OATP2B1 inhibitior + 0.5460 54.60%
OATP1B1 inhibitior + 0.8041 80.41%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7094 70.94%
P-glycoprotein inhibitior - 0.6403 64.03%
P-glycoprotein substrate + 0.5527 55.27%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.8796 87.96%
CYP2C9 inhibition - 0.9240 92.40%
CYP2C19 inhibition - 0.9570 95.70%
CYP2D6 inhibition - 0.9747 97.47%
CYP1A2 inhibition - 0.8789 87.89%
CYP2C8 inhibition - 0.7745 77.45%
CYP inhibitory promiscuity - 0.9609 96.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7409 74.09%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9352 93.52%
Skin irritation + 0.6647 66.47%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6111 61.11%
Human Ether-a-go-go-Related Gene inhibition - 0.6091 60.91%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5112 51.12%
skin sensitisation - 0.7836 78.36%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6665 66.65%
Acute Oral Toxicity (c) III 0.8202 82.02%
Estrogen receptor binding - 0.4833 48.33%
Androgen receptor binding + 0.6850 68.50%
Thyroid receptor binding + 0.6269 62.69%
Glucocorticoid receptor binding + 0.6203 62.03%
Aromatase binding + 0.5362 53.62%
PPAR gamma + 0.5564 55.64%
Honey bee toxicity - 0.8203 82.03%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9731 97.31%

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 98.35% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.80% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.01% 85.31%
CHEMBL237 P41145 Kappa opioid receptor 90.82% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.14% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 88.96% 83.82%
CHEMBL236 P41143 Delta opioid receptor 88.57% 99.35%
CHEMBL2581 P07339 Cathepsin D 88.32% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.85% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.52% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.35% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.18% 96.47%
CHEMBL233 P35372 Mu opioid receptor 85.84% 97.93%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.78% 96.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.72% 89.05%
CHEMBL2514 O95665 Neurotensin receptor 2 85.25% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.21% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.78% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.38% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.00% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 83.95% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.79% 96.61%
CHEMBL238 Q01959 Dopamine transporter 83.51% 95.88%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.35% 93.00%
CHEMBL268 P43235 Cathepsin K 83.32% 96.85%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.27% 91.11%
CHEMBL5028 O14672 ADAM10 83.20% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.10% 97.50%
CHEMBL220 P22303 Acetylcholinesterase 80.66% 94.45%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.46% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 80.01% 98.03%

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.
Glycyrrhiza uralensis

Cross-Links

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PubChem 5322053
NPASS NPC161000