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15-(2-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[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 3a7c742f-1120-4c45-99ba-19a255da31d9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 15-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC(C)C(=C)CCC(C)(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)O
SMILES (Isomeric) CC(C)C(=C)CCC(C)(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)O
InChI InChI=1S/C31H52O2/c1-20(2)21(3)11-15-29(8,33)23-12-14-27(6)24-10-9-22-26(4,5)25(32)13-16-30(22)19-31(24,30)18-17-28(23,27)7/h20,22-25,32-33H,3,9-19H2,1-2,4-8H3
InChI Key XLLQGXVTYVFTNU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O2
Molecular Weight 456.70 g/mol
Exact Mass 456.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.53
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-(2-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[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 + 0.9960 99.60%
Caco-2 - 0.5879 58.79%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4630 46.30%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.8958 89.58%
OATP1B3 inhibitior + 0.9086 90.86%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7003 70.03%
P-glycoprotein inhibitior - 0.6443 64.43%
P-glycoprotein substrate - 0.7624 76.24%
CYP3A4 substrate + 0.6093 60.93%
CYP2C9 substrate + 0.5858 58.58%
CYP2D6 substrate - 0.7285 72.85%
CYP3A4 inhibition - 0.8029 80.29%
CYP2C9 inhibition - 0.8126 81.26%
CYP2C19 inhibition - 0.7380 73.80%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.7885 78.85%
CYP2C8 inhibition - 0.6150 61.50%
CYP inhibitory promiscuity - 0.5608 56.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6392 63.92%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8785 87.85%
Skin irritation - 0.5346 53.46%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5129 51.29%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation + 0.4818 48.18%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8405 84.05%
Acute Oral Toxicity (c) III 0.4308 43.08%
Estrogen receptor binding + 0.7576 75.76%
Androgen receptor binding + 0.6901 69.01%
Thyroid receptor binding + 0.6069 60.69%
Glucocorticoid receptor binding + 0.7331 73.31%
Aromatase binding + 0.6708 67.08%
PPAR gamma + 0.6441 64.41%
Honey bee toxicity - 0.6805 68.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9936 99.36%

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 99.70% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.96% 96.61%
CHEMBL206 P03372 Estrogen receptor alpha 92.90% 97.64%
CHEMBL2581 P07339 Cathepsin D 92.46% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.54% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.45% 97.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.06% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.51% 92.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.49% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.36% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.03% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.79% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.80% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.37% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.21% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL1977 P11473 Vitamin D receptor 82.57% 99.43%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.56% 99.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.80% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.78% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.73% 89.05%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.09% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.98% 92.62%
CHEMBL237 P41145 Kappa opioid receptor 80.72% 98.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.46% 93.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.31% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.18% 87.16%

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.
Litsea sericea

Cross-Links

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PubChem 162876905
LOTUS LTS0227302
wikiData Q105330066