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1-[22-(3,3-Dimethyloxiran-2-yl)-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-9-yl]-3-methylbutane-2,3-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 8172b21e-eb2f-4068-a77b-7c9e020442ab
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 1-[22-(3,3-dimethyloxiran-2-yl)-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-9-yl]-3-methylbutane-2,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H51NO8/c1-31(2,40)22(39)16-18-10-9-11-21-24(18)20-17-19-12-15-36(41)34(7,35(19,8)26(20)38-21)14-13-23-37(36)28(45-37)25-27(42-23)32(3,4)46-30(43-25)29-33(5,6)44-29/h9-11,19,22-23,25,27-30,38-41H,12-17H2,1-8H3
InChI Key ZMDRKHHGUIZHEC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51NO8
Molecular Weight 637.80 g/mol
Exact Mass 637.36146759 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[22-(3,3-Dimethyloxiran-2-yl)-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-9-yl]-3-methylbutane-2,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9355 93.55%
Caco-2 - 0.8180 81.80%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4675 46.75%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.7334 73.34%
P-glycoprotein substrate + 0.7568 75.68%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7938 79.38%
CYP3A4 inhibition - 0.7756 77.56%
CYP2C9 inhibition - 0.8487 84.87%
CYP2C19 inhibition - 0.8074 80.74%
CYP2D6 inhibition - 0.9141 91.41%
CYP1A2 inhibition - 0.6833 68.33%
CYP2C8 inhibition + 0.7666 76.66%
CYP inhibitory promiscuity - 0.8378 83.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.7558 75.58%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition - 0.3880 38.80%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.7591 75.91%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6242 62.42%
Acute Oral Toxicity (c) III 0.5403 54.03%
Estrogen receptor binding + 0.7609 76.09%
Androgen receptor binding + 0.7582 75.82%
Thyroid receptor binding + 0.5695 56.95%
Glucocorticoid receptor binding + 0.7373 73.73%
Aromatase binding + 0.7448 74.48%
PPAR gamma + 0.6760 67.60%
Honey bee toxicity - 0.7507 75.07%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9654 96.54%

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 99.72% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL233 P35372 Mu opioid receptor 95.77% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.84% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.43% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.43% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 92.59% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.28% 95.89%
CHEMBL3920 Q04759 Protein kinase C theta 91.01% 97.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.16% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.91% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.22% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.16% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 88.46% 97.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.40% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.66% 85.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.91% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 86.86% 94.73%
CHEMBL2535 P11166 Glucose transporter 86.01% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.77% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.81% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.68% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 84.61% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 83.75% 97.79%
CHEMBL1914 P06276 Butyrylcholinesterase 83.64% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.61% 100.00%
CHEMBL3837 P07711 Cathepsin L 83.22% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.93% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.35% 93.99%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.34% 96.25%
CHEMBL206 P03372 Estrogen receptor alpha 80.93% 97.64%

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 162906734
LOTUS LTS0257864
wikiData Q104202550