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[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

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 f34f520e-e5e3-47ef-a93a-d3145f1f5711
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CC(CCC(=O)C(=C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C
SMILES (Isomeric) C[C@H](CCC(=O)C(=C)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)OC(=O)C)C)C
InChI InChI=1S/C32H50O3/c1-20(2)24(34)10-9-21(3)23-13-15-30(8)26-12-11-25-28(5,6)27(35-22(4)33)14-16-31(25)19-32(26,31)18-17-29(23,30)7/h21,23,25-27H,1,9-19H2,2-8H3/t21-,23-,25+,26+,27+,29-,30+,31-,32+/m1/s1
InChI Key WJXIXWWTQDCBEB-HDBHPBSHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O3
Molecular Weight 482.70 g/mol
Exact Mass 482.37599545 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 8.80
Atomic LogP (AlogP) 7.92
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 6

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,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-oxohept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.6774 67.74%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7629 76.29%
OATP2B1 inhibitior - 0.7066 70.66%
OATP1B1 inhibitior + 0.7936 79.36%
OATP1B3 inhibitior - 0.2693 26.93%
MATE1 inhibitior + 0.5200 52.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8490 84.90%
P-glycoprotein inhibitior + 0.5849 58.49%
P-glycoprotein substrate - 0.6498 64.98%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition - 0.7434 74.34%
CYP2C9 inhibition - 0.7163 71.63%
CYP2C19 inhibition - 0.5573 55.73%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.8715 87.15%
CYP2C8 inhibition + 0.4639 46.39%
CYP inhibitory promiscuity - 0.7042 70.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5823 58.23%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8844 88.44%
Skin irritation - 0.5479 54.79%
Skin corrosion - 0.9610 96.10%
Ames mutagenesis - 0.7428 74.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6759 67.59%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6517 65.17%
skin sensitisation + 0.4777 47.77%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6478 64.78%
Acute Oral Toxicity (c) III 0.7237 72.37%
Estrogen receptor binding + 0.7303 73.03%
Androgen receptor binding + 0.7715 77.15%
Thyroid receptor binding + 0.5425 54.25%
Glucocorticoid receptor binding + 0.7905 79.05%
Aromatase binding + 0.7575 75.75%
PPAR gamma + 0.7173 71.73%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.08% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.06% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.45% 82.69%
CHEMBL2581 P07339 Cathepsin D 90.53% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.06% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.26% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.04% 91.24%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.78% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.69% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.12% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.84% 93.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.63% 97.47%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.47% 90.24%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.92% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.90% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.81% 89.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.18% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.84% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.44% 94.78%
CHEMBL233 P35372 Mu opioid receptor 83.03% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.65% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.99% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.86% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.45% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.41% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.81% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.76% 98.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.73% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.37% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.22% 96.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.12% 82.50%

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.
Juncus effusus

Cross-Links

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PubChem 101280212
LOTUS LTS0130322
wikiData Q105307113