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(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanal

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 6496019c-2ee4-438f-a8d7-24bad0cd2466
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name (4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanal
SMILES (Canonical) CC(CCC=O)C1CCC2C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C
SMILES (Isomeric) C[C@H](CCC=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C
InChI InChI=1S/C26H42O2/c1-17(6-5-15-27)18-7-8-19-20-9-10-21-23(2,3)22(28)11-12-26(21)16-25(20,26)14-13-24(18,19)4/h15,17-22,28H,5-14,16H2,1-4H3/t17-,18-,19+,20+,21+,22+,24-,25+,26-/m1/s1
InChI Key LPMFTVSSVYMEIF-XNOXVDSJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42O2
Molecular Weight 386.60 g/mol
Exact Mass 386.318480578 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.01
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6901 69.01%
OATP2B1 inhibitior - 0.7240 72.40%
OATP1B1 inhibitior + 0.8762 87.62%
OATP1B3 inhibitior + 0.9612 96.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.8873 88.73%
P-glycoprotein inhibitior - 0.6533 65.33%
P-glycoprotein substrate - 0.6696 66.96%
CYP3A4 substrate + 0.6632 66.32%
CYP2C9 substrate - 0.8224 82.24%
CYP2D6 substrate - 0.7451 74.51%
CYP3A4 inhibition - 0.8635 86.35%
CYP2C9 inhibition - 0.6136 61.36%
CYP2C19 inhibition - 0.8031 80.31%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.6827 68.27%
CYP2C8 inhibition - 0.8824 88.24%
CYP inhibitory promiscuity - 0.8913 89.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6816 68.16%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9213 92.13%
Skin irritation + 0.5652 56.52%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.6565 65.65%
Human Ether-a-go-go-Related Gene inhibition - 0.5415 54.15%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6124 61.24%
skin sensitisation - 0.5455 54.55%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7724 77.24%
Acute Oral Toxicity (c) III 0.7044 70.44%
Estrogen receptor binding + 0.8561 85.61%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.6561 65.61%
Glucocorticoid receptor binding + 0.8652 86.52%
Aromatase binding + 0.7008 70.08%
PPAR gamma + 0.5945 59.45%
Honey bee toxicity - 0.7637 76.37%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9671 96.71%

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 97.57% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.28% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.14% 90.17%
CHEMBL233 P35372 Mu opioid receptor 91.07% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 88.39% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.22% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.92% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.38% 91.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.16% 99.18%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.00% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.87% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.11% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.78% 93.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.22% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.42% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.31% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.07% 100.00%
CHEMBL3837 P07711 Cathepsin L 83.81% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.50% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.93% 95.58%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.40% 96.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.38% 90.08%
CHEMBL237 P41145 Kappa opioid receptor 82.18% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.16% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.13% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.98% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.56% 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.
Euphorbia chamaesyce

Cross-Links

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PubChem 162964853
LOTUS LTS0028973
wikiData Q105155259