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2-methyl-3-methylidene-6-(3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[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 ba5fa2fb-808d-4ede-a2a1-1c000006bdea
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
IUPAC Name 2-methyl-3-methylidene-6-(3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
SMILES (Canonical) CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)O)O)C)O)C
SMILES (Isomeric) CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)O)O)C)O)C
InChI InChI=1S/C29H44O6/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/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)
InChI Key RWTLLOHEXIZDCG-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O6
Molecular Weight 488.70 g/mol
Exact Mass 488.31378912 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 5
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-3-methylidene-6-(3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[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 + 0.9793 97.93%
Caco-2 - 0.6766 67.66%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8305 83.05%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.8663 86.63%
OATP1B3 inhibitior + 0.7878 78.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7303 73.03%
BSEP inhibitior + 0.6644 66.44%
P-glycoprotein inhibitior - 0.5314 53.14%
P-glycoprotein substrate - 0.5924 59.24%
CYP3A4 substrate + 0.6930 69.30%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9072 90.72%
CYP3A4 inhibition - 0.7481 74.81%
CYP2C9 inhibition - 0.9109 91.09%
CYP2C19 inhibition - 0.8625 86.25%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9304 93.04%
CYP2C8 inhibition - 0.6240 62.40%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7026 70.26%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9325 93.25%
Skin irritation + 0.7383 73.83%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4158 41.58%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6023 60.23%
skin sensitisation - 0.8071 80.71%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7193 71.93%
Acute Oral Toxicity (c) III 0.4185 41.85%
Estrogen receptor binding + 0.6821 68.21%
Androgen receptor binding + 0.7385 73.85%
Thyroid receptor binding + 0.6461 64.61%
Glucocorticoid receptor binding + 0.7496 74.96%
Aromatase binding + 0.6860 68.60%
PPAR gamma + 0.5599 55.99%
Honey bee toxicity - 0.7963 79.63%
Biodegradation - 0.7500 75.00%
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 97.38% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.00% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.27% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.55% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.00% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.08% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.52% 93.00%
CHEMBL237 P41145 Kappa opioid receptor 89.48% 98.10%
CHEMBL4072 P07858 Cathepsin B 89.33% 93.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.86% 96.38%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.76% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.12% 91.19%
CHEMBL220 P22303 Acetylcholinesterase 85.99% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.91% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.85% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.02% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.64% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.38% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.81% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.74% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.49% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.58% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.72% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.42% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.65% 85.11%
CHEMBL2996 Q05655 Protein kinase C delta 80.42% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.34% 93.04%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.08% 98.33%

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 76008041
LOTUS LTS0115231
wikiData Q105246750