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17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

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 8884df7d-2f15-499f-8268-11a504861320
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3
InChI Key FMNHMKJQPJAHCG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H50O3
Molecular Weight 446.70 g/mol
Exact Mass 446.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.40
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 3
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 17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 - 0.6286 62.86%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5744 57.44%
OATP2B1 inhibitior - 0.5777 57.77%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior + 0.9527 95.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5658 56.58%
P-glycoprotein inhibitior - 0.6004 60.04%
P-glycoprotein substrate + 0.6914 69.14%
CYP3A4 substrate + 0.7030 70.30%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.5382 53.82%
CYP2C9 inhibition - 0.9067 90.67%
CYP2C19 inhibition - 0.8399 83.99%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.9235 92.35%
CYP2C8 inhibition - 0.6482 64.82%
CYP inhibitory promiscuity - 0.5221 52.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6106 61.06%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9267 92.67%
Skin irritation + 0.5500 55.00%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.7060 70.60%
Human Ether-a-go-go-Related Gene inhibition - 0.4158 41.58%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5609 56.09%
skin sensitisation - 0.6071 60.71%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8328 83.28%
Acute Oral Toxicity (c) I 0.3866 38.66%
Estrogen receptor binding + 0.5980 59.80%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding + 0.6225 62.25%
Glucocorticoid receptor binding + 0.6749 67.49%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.5343 53.43%
Honey bee toxicity - 0.6176 61.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9957 99.57%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.76% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.46% 97.09%
CHEMBL233 P35372 Mu opioid receptor 91.54% 97.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.75% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.70% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 88.99% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.97% 94.45%
CHEMBL238 Q01959 Dopamine transporter 88.93% 95.88%
CHEMBL4040 P28482 MAP kinase ERK2 88.08% 83.82%
CHEMBL237 P41145 Kappa opioid receptor 88.02% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.78% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.03% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.89% 97.50%
CHEMBL1871 P10275 Androgen Receptor 86.03% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.82% 91.11%
CHEMBL206 P03372 Estrogen receptor alpha 85.05% 97.64%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.90% 89.05%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.76% 98.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.60% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.60% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.71% 93.56%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.87% 99.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.64% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.04% 94.66%
CHEMBL2514 O95665 Neurotensin receptor 2 80.78% 100.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.74% 88.81%
CHEMBL2581 P07339 Cathepsin D 80.23% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.09% 95.89%

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 56676304
LOTUS LTS0224147
wikiData Q104997934