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17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

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 c7a2d8ad-3cec-4b5a-a6a0-532d1367f67f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h17-18,20-22,24,30H,6-16H2,1-5H3
InChI Key RJXRRUHNMZQRFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O3
Molecular Weight 416.60 g/mol
Exact Mass 416.32904526 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.5233 52.33%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8119 81.19%
OATP2B1 inhibitior - 0.5881 58.81%
OATP1B1 inhibitior + 0.8981 89.81%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.6711 67.11%
P-glycoprotein inhibitior + 0.5938 59.38%
P-glycoprotein substrate + 0.5889 58.89%
CYP3A4 substrate + 0.7084 70.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7949 79.49%
CYP3A4 inhibition - 0.8654 86.54%
CYP2C9 inhibition - 0.7796 77.96%
CYP2C19 inhibition - 0.8508 85.08%
CYP2D6 inhibition - 0.9773 97.73%
CYP1A2 inhibition - 0.9331 93.31%
CYP2C8 inhibition - 0.7044 70.44%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6512 65.12%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9303 93.03%
Skin irritation + 0.6014 60.14%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5654 56.54%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5947 59.47%
skin sensitisation - 0.7224 72.24%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9561 95.61%
Acute Oral Toxicity (c) II 0.4694 46.94%
Estrogen receptor binding + 0.8491 84.91%
Androgen receptor binding + 0.7240 72.40%
Thyroid receptor binding + 0.6094 60.94%
Glucocorticoid receptor binding + 0.8738 87.38%
Aromatase binding + 0.6874 68.74%
PPAR gamma + 0.6112 61.12%
Honey bee toxicity - 0.8512 85.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9806 98.06%

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 97.59% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.90% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.69% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.57% 97.09%
CHEMBL1871 P10275 Androgen Receptor 91.31% 96.43%
CHEMBL4581 P52732 Kinesin-like protein 1 89.96% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.52% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.47% 90.71%
CHEMBL237 P41145 Kappa opioid receptor 89.12% 98.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.08% 96.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.03% 85.31%
CHEMBL3524 P56524 Histone deacetylase 4 88.31% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 87.30% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.84% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.80% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.68% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.65% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.48% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.95% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 85.34% 98.03%
CHEMBL236 P41143 Delta opioid receptor 85.20% 99.35%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.17% 82.69%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.16% 90.93%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.56% 97.29%
CHEMBL1907 P15144 Aminopeptidase N 83.48% 93.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.15% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.28% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.50% 89.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.40% 92.88%
CHEMBL2514 O95665 Neurotensin receptor 2 80.40% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.31% 85.11%

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 76115822
LOTUS LTS0226595
wikiData Q105238177