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4-(12-Hydroxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic 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 2c046178-627a-435c-a800-39e6ef484e66
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name 4-(12-hydroxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H44O5/c1-16(6-11-23(28)29)19-9-10-20-18-8-7-17-15-26(30-4,31-5)13-12-24(17,2)21(18)14-22(27)25(19,20)3/h16-22,27H,6-15H2,1-5H3,(H,28,29)
InChI Key PXVDLLGKBOZWKD-UHFFFAOYSA-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) 76.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.11
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(12-Hydroxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.6631 66.31%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7951 79.51%
OATP2B1 inhibitior - 0.5762 57.62%
OATP1B1 inhibitior + 0.8863 88.63%
OATP1B3 inhibitior - 0.5699 56.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7619 76.19%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5320 53.20%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.6466 64.66%
CYP2D6 substrate - 0.8624 86.24%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.7863 78.63%
CYP2C19 inhibition - 0.9462 94.62%
CYP2D6 inhibition - 0.9716 97.16%
CYP1A2 inhibition - 0.8414 84.14%
CYP2C8 inhibition - 0.6544 65.44%
CYP inhibitory promiscuity - 0.9330 93.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7419 74.19%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.8995 89.95%
Skin irritation + 0.6451 64.51%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.5235 52.35%
Human Ether-a-go-go-Related Gene inhibition - 0.6658 66.58%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7054 70.54%
skin sensitisation - 0.8768 87.68%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9206 92.06%
Acute Oral Toxicity (c) III 0.6011 60.11%
Estrogen receptor binding + 0.7050 70.50%
Androgen receptor binding + 0.6374 63.74%
Thyroid receptor binding + 0.5288 52.88%
Glucocorticoid receptor binding + 0.8673 86.73%
Aromatase binding + 0.7162 71.62%
PPAR gamma + 0.5967 59.67%
Honey bee toxicity - 0.6872 68.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9727 97.27%

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 99.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 93.60% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 93.18% 98.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.84% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.02% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 89.85% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.37% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.88% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.62% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.10% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 87.77% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.83% 93.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.90% 89.05%
CHEMBL233 P35372 Mu opioid receptor 85.86% 97.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.36% 85.31%
CHEMBL236 P41143 Delta opioid receptor 85.32% 99.35%
CHEMBL274 P51681 C-C chemokine receptor type 5 83.42% 98.77%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.81% 97.86%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.89% 94.62%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.60% 96.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.64% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.53% 90.71%
CHEMBL1871 P10275 Androgen Receptor 80.40% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.34% 94.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.27% 94.23%

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.
There are no matching plants.

Cross-Links

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PubChem 162956534
LOTUS LTS0038855
wikiData Q104195533