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(1R,2R,5S,7S,9R,10R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-diol

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 f1a9fa8a-d3e2-4270-b929-ee1cd82b018d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (1R,2R,5S,7S,9R,10R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h7,17-24,28-29H,6,8-15H2,1-5H3/t17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
InChI Key RAICOBWSGUCLRY-IYNFVOCFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O3
Molecular Weight 416.60 g/mol
Exact Mass 416.32904526 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,5S,7S,9R,10R,11R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.5458 54.58%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5085 50.85%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.9678 96.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8313 83.13%
P-glycoprotein inhibitior - 0.6184 61.84%
P-glycoprotein substrate - 0.6778 67.78%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7134 71.34%
CYP3A4 inhibition - 0.7868 78.68%
CYP2C9 inhibition - 0.6124 61.24%
CYP2C19 inhibition - 0.6043 60.43%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.7233 72.33%
CYP2C8 inhibition - 0.6565 65.65%
CYP inhibitory promiscuity - 0.7252 72.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5960 59.60%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9704 97.04%
Skin irritation - 0.5506 55.06%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis + 0.6217 62.17%
Human Ether-a-go-go-Related Gene inhibition + 0.7202 72.02%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6714 67.14%
skin sensitisation - 0.6991 69.91%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6178 61.78%
Acute Oral Toxicity (c) I 0.3334 33.34%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.7633 76.33%
Thyroid receptor binding + 0.6890 68.90%
Glucocorticoid receptor binding + 0.7542 75.42%
Aromatase binding + 0.7556 75.56%
PPAR gamma + 0.6481 64.81%
Honey bee toxicity - 0.7094 70.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9719 97.19%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.28% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.37% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.51% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.97% 95.89%
CHEMBL3837 P07711 Cathepsin L 89.66% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.66% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.12% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.25% 93.56%
CHEMBL2581 P07339 Cathepsin D 87.98% 98.95%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.76% 97.47%
CHEMBL221 P23219 Cyclooxygenase-1 86.36% 90.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.08% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.79% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.62% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.76% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.64% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 83.34% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.25% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.64% 89.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.62% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.94% 97.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.75% 85.31%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.17% 96.61%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.09% 99.18%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.87% 94.78%
CHEMBL1937 Q92769 Histone deacetylase 2 80.80% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.70% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.07% 90.08%

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 162882201
LOTUS LTS0134407
wikiData Q105232634