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(1R,2R,4R,10S,11R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-4,11-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 55acf606-4440-449e-a819-b2a8c21f510a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,2R,4R,10S,11R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-4,11-diol
SMILES (Canonical) CC1CC2CC(C3CCCN4C3(C1)C2CC(C4)O)O
SMILES (Isomeric) C[C@@H]1C[C@H]2C[C@H]([C@H]3CCCN4[C@]3(C1)[C@@H]2C[C@H](C4)O)O
InChI InChI=1S/C16H27NO2/c1-10-5-11-6-15(19)13-3-2-4-17-9-12(18)7-14(11)16(13,17)8-10/h10-15,18-19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15-,16+/m1/s1
InChI Key DOEYHCKHZABODK-PKDUHMPLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H27NO2
Molecular Weight 265.39 g/mol
Exact Mass 265.204179104 g/mol
Topological Polar Surface Area (TPSA) 43.70 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4R,10S,11R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-4,11-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9662 96.62%
Caco-2 + 0.5079 50.79%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.5788 57.88%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.9391 93.91%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.8670 86.70%
P-glycoprotein inhibitior - 0.9354 93.54%
P-glycoprotein substrate - 0.6279 62.79%
CYP3A4 substrate + 0.5838 58.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5893 58.93%
CYP3A4 inhibition - 0.8551 85.51%
CYP2C9 inhibition - 0.9154 91.54%
CYP2C19 inhibition - 0.8534 85.34%
CYP2D6 inhibition - 0.5497 54.97%
CYP1A2 inhibition - 0.9055 90.55%
CYP2C8 inhibition - 0.9146 91.46%
CYP inhibitory promiscuity - 0.9822 98.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5396 53.96%
Eye corrosion - 0.9746 97.46%
Eye irritation - 0.5682 56.82%
Skin irritation - 0.6437 64.37%
Skin corrosion - 0.6827 68.27%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5737 57.37%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5593 55.93%
skin sensitisation - 0.8136 81.36%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6250 62.50%
Acute Oral Toxicity (c) III 0.6445 64.45%
Estrogen receptor binding - 0.4839 48.39%
Androgen receptor binding + 0.5440 54.40%
Thyroid receptor binding + 0.5808 58.08%
Glucocorticoid receptor binding - 0.5439 54.39%
Aromatase binding - 0.6240 62.40%
PPAR gamma - 0.7901 79.01%
Honey bee toxicity - 0.8592 85.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.9437 94.37%

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 95.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.71% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.21% 85.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.45% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.23% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.77% 97.09%
CHEMBL206 P03372 Estrogen receptor alpha 89.58% 97.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.19% 92.94%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 87.35% 96.03%
CHEMBL238 Q01959 Dopamine transporter 87.15% 95.88%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.44% 94.78%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.97% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 83.98% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.40% 95.89%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 83.21% 95.61%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.40% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.24% 99.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.06% 95.50%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.50% 95.69%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.08% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 80.98% 95.93%
CHEMBL2148 P52333 Tyrosine-protein kinase JAK3 80.87% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.64% 98.99%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.60% 98.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.44% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.09% 90.24%

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 14589218
LOTUS LTS0072103
wikiData Q104985949