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

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 5b04ecc6-74b6-4709-acb2-59982d4c16cf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3S,5R,6R,8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CCC3(C2CC(C4(C3(CCC(C4)O)C)O)O)O)C
SMILES (Isomeric) C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
InChI InChI=1S/C27H48O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h17-23,28-31H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,24-,25-,26-,27+/m1/s1
InChI Key UTDFXFIVTXMDIP-YHIFHOMHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H48O4
Molecular Weight 436.70 g/mol
Exact Mass 436.35526001 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9572 95.72%
Caco-2 - 0.6682 66.82%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5498 54.98%
OATP2B1 inhibitior - 0.5780 57.80%
OATP1B1 inhibitior + 0.9358 93.58%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5156 51.56%
P-glycoprotein inhibitior - 0.6893 68.93%
P-glycoprotein substrate + 0.6341 63.41%
CYP3A4 substrate + 0.6905 69.05%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.8761 87.61%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.7934 79.34%
CYP2D6 inhibition - 0.9643 96.43%
CYP1A2 inhibition - 0.8083 80.83%
CYP2C8 inhibition - 0.7244 72.44%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9186 91.86%
Skin irritation + 0.5582 55.82%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis + 0.5335 53.35%
Human Ether-a-go-go-Related Gene inhibition - 0.4462 44.62%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6161 61.61%
skin sensitisation - 0.7640 76.40%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6579 65.79%
Acute Oral Toxicity (c) III 0.3855 38.55%
Estrogen receptor binding + 0.7941 79.41%
Androgen receptor binding + 0.7551 75.51%
Thyroid receptor binding + 0.5979 59.79%
Glucocorticoid receptor binding + 0.7604 76.04%
Aromatase binding + 0.6655 66.55%
PPAR gamma - 0.5080 50.80%
Honey bee toxicity - 0.7980 79.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9564 95.64%

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
CHEMBL226 P30542 Adenosine A1 receptor 98.17% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.70% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.72% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.41% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.29% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.20% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.08% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 90.03% 90.17%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.35% 97.86%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 88.98% 87.16%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.62% 96.38%
CHEMBL1907 P15144 Aminopeptidase N 88.02% 93.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.93% 95.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.79% 98.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.38% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 86.29% 92.98%
CHEMBL2039 P27338 Monoamine oxidase B 85.48% 92.51%
CHEMBL237 P41145 Kappa opioid receptor 85.29% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.24% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.20% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.96% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.71% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.50% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.74% 96.31%
CHEMBL238 Q01959 Dopamine transporter 83.20% 95.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.79% 90.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.76% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.02% 91.03%

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 162956265
LOTUS LTS0023768
wikiData Q105278698