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(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-15-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14,18-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 e052ee0e-30e9-4c52-aaf0-c6de03aa8d40
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-15-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14,18-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)24(34)15-28(25,27)7/h17-25,31-34H,8-16H2,1-7H3/t18-,19+,20+,21+,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1
InChI Key MYIRIMVUIZGRHZ-DUKNTQHXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.16
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 (1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-15-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14,18-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9901 99.01%
Caco-2 - 0.6375 63.75%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5856 58.56%
OATP2B1 inhibitior - 0.5791 57.91%
OATP1B1 inhibitior + 0.9000 90.00%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6959 69.59%
P-glycoprotein inhibitior - 0.6561 65.61%
P-glycoprotein substrate - 0.6241 62.41%
CYP3A4 substrate + 0.6426 64.26%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate + 0.3493 34.93%
CYP3A4 inhibition - 0.8180 81.80%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition - 0.8749 87.49%
CYP2D6 inhibition - 0.9633 96.33%
CYP1A2 inhibition - 0.7738 77.38%
CYP2C8 inhibition - 0.7758 77.58%
CYP inhibitory promiscuity - 0.8594 85.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.7373 73.73%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9064 90.64%
Skin irritation + 0.5246 52.46%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.8215 82.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4457 44.57%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.7414 74.14%
skin sensitisation - 0.6849 68.49%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7935 79.35%
Acute Oral Toxicity (c) III 0.6488 64.88%
Estrogen receptor binding + 0.7246 72.46%
Androgen receptor binding + 0.7625 76.25%
Thyroid receptor binding + 0.6211 62.11%
Glucocorticoid receptor binding + 0.7313 73.13%
Aromatase binding + 0.7301 73.01%
PPAR gamma + 0.5728 57.28%
Honey bee toxicity - 0.7745 77.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9769 97.69%

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 98.83% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.78% 95.58%
CHEMBL2581 P07339 Cathepsin D 92.42% 98.95%
CHEMBL3837 P07711 Cathepsin L 90.08% 96.61%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.19% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.31% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.00% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.97% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.73% 82.69%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 86.52% 95.52%
CHEMBL268 P43235 Cathepsin K 86.09% 96.85%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.42% 98.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.94% 96.38%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.65% 99.17%
CHEMBL206 P03372 Estrogen receptor alpha 84.39% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.38% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL238 Q01959 Dopamine transporter 83.87% 95.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.79% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.40% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.77% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.56% 85.14%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.22% 99.00%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.25% 95.42%
CHEMBL236 P41143 Delta opioid receptor 80.62% 99.35%
CHEMBL259 P32245 Melanocortin receptor 4 80.45% 95.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.28% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.26% 90.17%

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.
Curculigo orchioides

Cross-Links

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PubChem 101630440
LOTUS LTS0244568
wikiData Q105174939