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2-[2-[1-(3-Hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 61e03e19-489c-461f-b2e4-c5d1d1b0e4c4
Taxonomy Benzenoids > Fluorenes
IUPAC Name 2-[2-[1-(3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C33H49NO7/c1-16-11-26(40-32-31(39)30(38)29(37)27(15-35)41-32)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(36)9-10-33(19,4)25(23)13-24(22)17(21)2/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3
InChI Key AYOMVZRFSHNOFY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H49NO7
Molecular Weight 571.70 g/mol
Exact Mass 571.35090290 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[1-(3-Hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl)ethyl]-5-methylpiperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6905 69.05%
Caco-2 - 0.8370 83.70%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5485 54.85%
OATP2B1 inhibitior - 0.8635 86.35%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6959 69.59%
P-glycoprotein inhibitior + 0.6062 60.62%
P-glycoprotein substrate + 0.6292 62.92%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7366 73.66%
CYP3A4 inhibition - 0.9445 94.45%
CYP2C9 inhibition - 0.9096 90.96%
CYP2C19 inhibition - 0.8782 87.82%
CYP2D6 inhibition - 0.9142 91.42%
CYP1A2 inhibition - 0.8566 85.66%
CYP2C8 inhibition + 0.8029 80.29%
CYP inhibitory promiscuity - 0.8764 87.64%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5694 56.94%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9543 95.43%
Skin irritation - 0.7000 70.00%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.9432 94.32%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7045 70.45%
skin sensitisation - 0.8450 84.50%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8534 85.34%
Acute Oral Toxicity (c) III 0.6278 62.78%
Estrogen receptor binding + 0.7038 70.38%
Androgen receptor binding + 0.6892 68.92%
Thyroid receptor binding - 0.5139 51.39%
Glucocorticoid receptor binding + 0.6720 67.20%
Aromatase binding + 0.6085 60.85%
PPAR gamma + 0.6035 60.35%
Honey bee toxicity - 0.6777 67.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8551 85.51%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 98.64% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.02% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.84% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 96.53% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 95.88% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.53% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.05% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.56% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.08% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.09% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 89.61% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.20% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.03% 89.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.80% 90.08%
CHEMBL237 P41145 Kappa opioid receptor 85.57% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.17% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.97% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.62% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.59% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.57% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.98% 89.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.60% 95.83%
CHEMBL4581 P52732 Kinesin-like protein 1 82.43% 93.18%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.79% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.47% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.17% 95.56%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.92% 95.00%

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 162948136
LOTUS LTS0179511
wikiData Q104921298