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(3S,5R,9R,10R,13R,14R,17R)-3-(dimethylamino)-10,13-dimethyl-17-[(E,2S)-4-(5-methyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one

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 e6813826-c2bb-4a9c-a928-b5001087909c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,9R,10R,13R,14R,17R)-3-(dimethylamino)-10,13-dimethyl-17-[(E,2S)-4-(5-methyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48N2O/c1-20(7-8-22-15-18-32-19-21(22)2)24-11-12-25-23-9-10-27-29(34)28(33(5)6)14-17-31(27,4)26(23)13-16-30(24,25)3/h7-9,20,24-28,32H,10-19H2,1-6H3/b8-7+/t20-,24+,25-,26-,27-,28-,30+,31+/m0/s1
InChI Key VKUXLFCVHPEFNU-ZIDGVXMPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48N2O
Molecular Weight 464.70 g/mol
Exact Mass 464.376664159 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 5.40
Atomic LogP (AlogP) 6.18
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,9R,10R,13R,14R,17R)-3-(dimethylamino)-10,13-dimethyl-17-[(E,2S)-4-(5-methyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9566 95.66%
Caco-2 - 0.5464 54.64%
Blood Brain Barrier + 0.8379 83.79%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.5850 58.50%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8638 86.38%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9788 97.88%
P-glycoprotein inhibitior + 0.7921 79.21%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6785 67.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3517 35.17%
CYP3A4 inhibition - 0.9562 95.62%
CYP2C9 inhibition - 0.7938 79.38%
CYP2C19 inhibition - 0.8685 86.85%
CYP2D6 inhibition - 0.6644 66.44%
CYP1A2 inhibition - 0.8237 82.37%
CYP2C8 inhibition - 0.8072 80.72%
CYP inhibitory promiscuity - 0.8335 83.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5630 56.30%
Eye corrosion - 0.9737 97.37%
Eye irritation - 0.9680 96.80%
Skin irritation - 0.6914 69.14%
Skin corrosion - 0.8036 80.36%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3729 37.29%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7927 79.27%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6638 66.38%
Acute Oral Toxicity (c) III 0.5977 59.77%
Estrogen receptor binding + 0.7016 70.16%
Androgen receptor binding + 0.5488 54.88%
Thyroid receptor binding + 0.6206 62.06%
Glucocorticoid receptor binding + 0.7355 73.55%
Aromatase binding + 0.5786 57.86%
PPAR gamma + 0.5946 59.46%
Honey bee toxicity - 0.7799 77.99%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.6889 68.89%

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
CHEMBL1937 Q92769 Histone deacetylase 2 97.63% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.02% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.70% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.95% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.59% 85.31%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.00% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.74% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.19% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.25% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.18% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.58% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.50% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.30% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.86% 91.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.49% 97.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.45% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.99% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.76% 90.71%
CHEMBL1871 P10275 Androgen Receptor 86.37% 96.43%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.18% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.00% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.91% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.52% 96.21%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.99% 85.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.78% 91.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.75% 93.40%
CHEMBL237 P41145 Kappa opioid receptor 82.25% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.42% 82.69%

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 162940024
LOTUS LTS0044238
wikiData Q105288096