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6-(4,7-Dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoic 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 e9e355c9-469e-4e59-a7a6-6836ad30a4f1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name 6-(4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22,30,35H,1,7-14H2,2-6H3,(H,33,34)
InChI Key UPCGWWQEYSWYOT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O6
Molecular Weight 486.60 g/mol
Exact Mass 486.29813906 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(4,7-Dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.6227 62.27%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8251 82.51%
OATP2B1 inhibitior - 0.5664 56.64%
OATP1B1 inhibitior + 0.8652 86.52%
OATP1B3 inhibitior - 0.2320 23.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5803 58.03%
BSEP inhibitior + 0.6557 65.57%
P-glycoprotein inhibitior - 0.4592 45.92%
P-glycoprotein substrate - 0.6361 63.61%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.9116 91.16%
CYP3A4 inhibition - 0.7496 74.96%
CYP2C9 inhibition - 0.9294 92.94%
CYP2C19 inhibition - 0.9004 90.04%
CYP2D6 inhibition - 0.9509 95.09%
CYP1A2 inhibition - 0.9418 94.18%
CYP2C8 inhibition - 0.5658 56.58%
CYP inhibitory promiscuity - 0.9369 93.69%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6919 69.19%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9293 92.93%
Skin irritation + 0.7751 77.51%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4296 42.96%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6273 62.73%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7526 75.26%
Acute Oral Toxicity (c) IV 0.4317 43.17%
Estrogen receptor binding + 0.7109 71.09%
Androgen receptor binding + 0.7311 73.11%
Thyroid receptor binding + 0.6312 63.12%
Glucocorticoid receptor binding + 0.8078 80.78%
Aromatase binding + 0.7143 71.43%
PPAR gamma + 0.5418 54.18%
Honey bee toxicity - 0.7891 78.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.12% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.58% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 92.40% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.79% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.32% 97.09%
CHEMBL4072 P07858 Cathepsin B 90.69% 93.67%
CHEMBL220 P22303 Acetylcholinesterase 90.64% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.61% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.17% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.23% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.13% 95.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.33% 96.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.74% 93.04%
CHEMBL237 P41145 Kappa opioid receptor 84.65% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.54% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.11% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.70% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.89% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.79% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 82.72% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.62% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.38% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.46% 93.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.71% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.34% 97.79%

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 162864800
LOTUS LTS0216267
wikiData Q105276713