(1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-6-methoxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane

Details

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Internal ID 6ee23db9-e9b1-40a9-9af1-4a2a1d8a1e68
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-6-methoxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
SMILES (Canonical) CCC(CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C)C(=C)C(C)C
SMILES (Isomeric) CC[C@@H](C[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC)C)C)C(=C)C(C)C
InChI InChI=1S/C34H58O/c1-11-25(24(5)22(2)3)20-23(4)26-14-16-32(9)28-13-12-27-30(6,7)29(35-10)15-17-33(27)21-34(28,33)19-18-31(26,32)8/h22-23,25-29H,5,11-21H2,1-4,6-10H3/t23-,25+,26-,27?,28?,29+,31-,32+,33-,34+/m1/s1
InChI Key NRFWQVFPTVBADN-XTCVCUHCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H58O
Molecular Weight 482.80 g/mol
Exact Mass 482.448766469 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 11.70
Atomic LogP (AlogP) 9.71
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 - 0.5812 58.12%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.4961 49.61%
OATP2B1 inhibitior - 0.5720 57.20%
OATP1B1 inhibitior + 0.8072 80.72%
OATP1B3 inhibitior + 0.9102 91.02%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6349 63.49%
P-glycoprotein inhibitior - 0.4622 46.22%
P-glycoprotein substrate - 0.5325 53.25%
CYP3A4 substrate + 0.6476 64.76%
CYP2C9 substrate - 0.5904 59.04%
CYP2D6 substrate - 0.7137 71.37%
CYP3A4 inhibition - 0.7713 77.13%
CYP2C9 inhibition - 0.7176 71.76%
CYP2C19 inhibition - 0.5625 56.25%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.7456 74.56%
CYP2C8 inhibition + 0.5524 55.24%
CYP inhibitory promiscuity + 0.5527 55.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9120 91.20%
Carcinogenicity (trinary) Non-required 0.5953 59.53%
Eye corrosion - 0.9804 98.04%
Eye irritation - 0.8835 88.35%
Skin irritation - 0.6298 62.98%
Skin corrosion - 0.9674 96.74%
Ames mutagenesis - 0.6628 66.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3785 37.85%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation + 0.5184 51.84%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7026 70.26%
Acute Oral Toxicity (c) III 0.6039 60.39%
Estrogen receptor binding + 0.7561 75.61%
Androgen receptor binding + 0.7621 76.21%
Thyroid receptor binding + 0.6120 61.20%
Glucocorticoid receptor binding + 0.7256 72.56%
Aromatase binding + 0.7016 70.16%
PPAR gamma + 0.6277 62.77%
Honey bee toxicity - 0.6059 60.59%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9959 99.59%

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 99.35% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL240 Q12809 HERG 96.10% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.68% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.59% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.34% 96.95%
CHEMBL2581 P07339 Cathepsin D 89.73% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.32% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.70% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.02% 94.45%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.94% 96.09%
CHEMBL3837 P07711 Cathepsin L 87.75% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.16% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.45% 95.17%
CHEMBL233 P35372 Mu opioid receptor 85.75% 97.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.40% 92.88%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.92% 99.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.42% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.07% 96.61%
CHEMBL206 P03372 Estrogen receptor alpha 83.59% 97.64%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.17% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.07% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.54% 90.17%
CHEMBL268 P43235 Cathepsin K 82.09% 96.85%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.89% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 81.54% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.49% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.13% 97.47%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.41% 94.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.22% 95.50%

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.
Murraya paniculata

Cross-Links

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PubChem 162854017
LOTUS LTS0161338
wikiData Q105184523