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(1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(2S,4S)-4-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

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 5965e63d-5df3-4a03-a2df-ac8d8d202835
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(2S,4S)-4-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O3/c1-18(2)20(4)21(32)15-19(3)26-22(33)16-29(8)24-10-9-23-27(5,6)25(34)11-12-30(23)17-31(24,30)14-13-28(26,29)7/h18-19,21-26,32-34H,4,9-17H2,1-3,5-8H3/t19-,21-,22-,23-,24-,25-,26-,28+,29-,30+,31-/m0/s1
InChI Key RXQOOYBFLCBOHH-WXOFQSIBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O3
Molecular Weight 472.70 g/mol
Exact Mass 472.39164552 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.70
Atomic LogP (AlogP) 6.36
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(2S,4S)-4-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 - 0.6636 66.36%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5059 50.59%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9139 91.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.6433 64.33%
P-glycoprotein inhibitior - 0.6161 61.61%
P-glycoprotein substrate - 0.6282 62.82%
CYP3A4 substrate + 0.6460 64.60%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.6829 68.29%
CYP3A4 inhibition - 0.7470 74.70%
CYP2C9 inhibition - 0.7961 79.61%
CYP2C19 inhibition - 0.8022 80.22%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.8680 86.80%
CYP2C8 inhibition - 0.6668 66.68%
CYP inhibitory promiscuity - 0.6128 61.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6635 66.35%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.5190 51.90%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5390 53.90%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7072 70.72%
skin sensitisation - 0.5606 56.06%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7826 78.26%
Acute Oral Toxicity (c) I 0.5515 55.15%
Estrogen receptor binding + 0.7613 76.13%
Androgen receptor binding + 0.7638 76.38%
Thyroid receptor binding + 0.6096 60.96%
Glucocorticoid receptor binding + 0.7451 74.51%
Aromatase binding + 0.6909 69.09%
PPAR gamma + 0.6064 60.64%
Honey bee toxicity - 0.7477 74.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9956 99.56%

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 98.68% 97.25%
CHEMBL240 Q12809 HERG 98.64% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL3837 P07711 Cathepsin L 94.64% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.38% 96.95%
CHEMBL268 P43235 Cathepsin K 90.06% 96.85%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.82% 95.58%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.74% 95.69%
CHEMBL206 P03372 Estrogen receptor alpha 88.61% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.32% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.18% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.87% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 85.77% 95.93%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 85.10% 95.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.64% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 84.11% 98.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.78% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.29% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.09% 92.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.09% 99.18%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.08% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.71% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 81.54% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.04% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.59% 92.86%

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 163094365
LOTUS LTS0013175
wikiData Q105247238