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(1S,3R,6R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

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 5c54425c-d83a-46f7-ba49-c5129ba8e009
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC=C(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C(C)C
SMILES (Isomeric) C/C=C(\CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)O)C)C)/C(C)C
InChI InChI=1S/C32H54O/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h9,21-22,24-27,33H,10-20H2,1-8H3/b23-9+/t22-,24-,25+,26+,27-,29-,30+,31-,32+/m1/s1
InChI Key XRENWQMYTMSDJI-NMWQDLHESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H54O
Molecular Weight 454.80 g/mol
Exact Mass 454.417466342 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 10.50
Atomic LogP (AlogP) 8.81
H-Bond Acceptor 1
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 (1S,3R,6R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 - 0.5292 52.92%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4961 49.61%
OATP2B1 inhibitior - 0.5780 57.80%
OATP1B1 inhibitior + 0.8569 85.69%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8909 89.09%
P-glycoprotein inhibitior - 0.5601 56.01%
P-glycoprotein substrate - 0.6967 69.67%
CYP3A4 substrate + 0.6209 62.09%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.6829 68.29%
CYP3A4 inhibition - 0.8212 82.12%
CYP2C9 inhibition - 0.6930 69.30%
CYP2C19 inhibition - 0.7343 73.43%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.7988 79.88%
CYP2C8 inhibition - 0.7067 70.67%
CYP inhibitory promiscuity - 0.5880 58.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6198 61.98%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9283 92.83%
Skin irritation + 0.5695 56.95%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.7365 73.65%
Human Ether-a-go-go-Related Gene inhibition + 0.6970 69.70%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6343 63.43%
skin sensitisation + 0.5578 55.78%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8023 80.23%
Acute Oral Toxicity (c) III 0.7683 76.83%
Estrogen receptor binding + 0.8628 86.28%
Androgen receptor binding + 0.7358 73.58%
Thyroid receptor binding + 0.6870 68.70%
Glucocorticoid receptor binding + 0.8160 81.60%
Aromatase binding + 0.6825 68.25%
PPAR gamma + 0.6487 64.87%
Honey bee toxicity - 0.7072 70.72%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9890 98.90%

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 98.40% 97.25%
CHEMBL240 Q12809 HERG 95.88% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.85% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.70% 95.58%
CHEMBL2581 P07339 Cathepsin D 92.00% 98.95%
CHEMBL3837 P07711 Cathepsin L 91.81% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.59% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.69% 92.86%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.49% 95.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.47% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.83% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.88% 82.69%
CHEMBL206 P03372 Estrogen receptor alpha 86.39% 97.64%
CHEMBL233 P35372 Mu opioid receptor 86.09% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.73% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.63% 98.05%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.46% 95.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.53% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.73% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.58% 90.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.55% 98.75%
CHEMBL237 P41145 Kappa opioid receptor 82.27% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.18% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.97% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.65% 93.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.62% 92.98%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.19% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.04% 97.79%

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 101772883
LOTUS LTS0226234
wikiData Q105340421