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10,13-Dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-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 35fd726d-907e-40e1-b179-9701e744dfd9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids
IUPAC Name 10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES (Canonical) CC(C)C=CC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C
SMILES (Isomeric) CC(C)C=CC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C
InChI InChI=1S/C26H44O3/c1-16(2)6-7-17(3)20-8-9-21-19-14-23(28)26(29)15-18(27)10-13-25(26,5)22(19)11-12-24(20,21)4/h6-7,16-23,27-29H,8-15H2,1-5H3
InChI Key GMAUEXPAYZYHFY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44O3
Molecular Weight 404.60 g/mol
Exact Mass 404.32904526 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.94
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,13-Dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 - 0.6318 63.18%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5539 55.39%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4641 46.41%
P-glycoprotein inhibitior - 0.7508 75.08%
P-glycoprotein substrate - 0.6108 61.08%
CYP3A4 substrate + 0.7182 71.82%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate - 0.7725 77.25%
CYP3A4 inhibition - 0.8960 89.60%
CYP2C9 inhibition - 0.8171 81.71%
CYP2C19 inhibition - 0.6966 69.66%
CYP2D6 inhibition - 0.9592 95.92%
CYP1A2 inhibition - 0.7447 74.47%
CYP2C8 inhibition - 0.6288 62.88%
CYP inhibitory promiscuity - 0.9130 91.30%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5995 59.95%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9591 95.91%
Skin irritation + 0.5659 56.59%
Skin corrosion - 0.9138 91.38%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4655 46.55%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5620 56.20%
skin sensitisation - 0.6829 68.29%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8593 85.93%
Acute Oral Toxicity (c) I 0.4471 44.71%
Estrogen receptor binding + 0.8440 84.40%
Androgen receptor binding + 0.8082 80.82%
Thyroid receptor binding + 0.6691 66.91%
Glucocorticoid receptor binding + 0.7339 73.39%
Aromatase binding + 0.6167 61.67%
PPAR gamma - 0.5608 56.08%
Honey bee toxicity - 0.6578 65.78%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9746 97.46%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.70% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.55% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.71% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.50% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.33% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 91.20% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.18% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.05% 92.86%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.74% 85.31%
CHEMBL242 Q92731 Estrogen receptor beta 89.12% 98.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL204 P00734 Thrombin 88.92% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.75% 95.89%
CHEMBL236 P41143 Delta opioid receptor 88.70% 99.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.25% 91.11%
CHEMBL1871 P10275 Androgen Receptor 86.70% 96.43%
CHEMBL299 P17252 Protein kinase C alpha 85.94% 98.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.12% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.99% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.62% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.44% 96.61%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.39% 95.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.06% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.98% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.81% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.35% 95.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.09% 99.18%
CHEMBL4302 P08183 P-glycoprotein 1 82.05% 92.98%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.87% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.37% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 80.56% 97.64%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.39% 91.03%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.26% 97.31%

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 75241302
LOTUS LTS0107335
wikiData Q105011551