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11-Hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(2-methylbut-3-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17(22),18,20-hexaen-8-one

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 a59020d1-6f52-4bc9-b8fd-195c494bc744
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(2-methylbut-3-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17(22),18,20-hexaen-8-one
SMILES (Canonical) CC12CC=C3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=C(N5)C=CC(=C6)C(C)(C)C=C)C)O
SMILES (Isomeric) CC12CC=C3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=C(N5)C=CC(=C6)C(C)(C)C=C)C)O
InChI InChI=1S/C32H39NO4/c1-8-28(2,3)18-9-10-23-20(15-18)21-16-19-11-14-32(36)22-17-24(34)27(29(4,5)35)37-25(22)12-13-30(32,6)31(19,7)26(21)33-23/h8-10,12,15,17,19,27,33,35-36H,1,11,13-14,16H2,2-7H3
InChI Key FNTKJPWOQYZZSM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39NO4
Molecular Weight 501.70 g/mol
Exact Mass 501.28790873 g/mol
Topological Polar Surface Area (TPSA) 82.60 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.55
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-Hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(2-methylbut-3-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17(22),18,20-hexaen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.7513 75.13%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5502 55.02%
OATP2B1 inhibitior - 0.7072 70.72%
OATP1B1 inhibitior + 0.8542 85.42%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9949 99.49%
P-glycoprotein inhibitior + 0.7664 76.64%
P-glycoprotein substrate + 0.6104 61.04%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8469 84.69%
CYP3A4 inhibition - 0.8351 83.51%
CYP2C9 inhibition - 0.8823 88.23%
CYP2C19 inhibition - 0.8682 86.82%
CYP2D6 inhibition - 0.9137 91.37%
CYP1A2 inhibition + 0.8802 88.02%
CYP2C8 inhibition + 0.7262 72.62%
CYP inhibitory promiscuity - 0.7083 70.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5042 50.42%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.6795 67.95%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6589 65.89%
Human Ether-a-go-go-Related Gene inhibition + 0.7552 75.52%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6324 63.24%
skin sensitisation - 0.7911 79.11%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7168 71.68%
Acute Oral Toxicity (c) III 0.5491 54.91%
Estrogen receptor binding + 0.8421 84.21%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding + 0.6366 63.66%
Glucocorticoid receptor binding + 0.7993 79.93%
Aromatase binding + 0.7963 79.63%
PPAR gamma + 0.6852 68.52%
Honey bee toxicity - 0.7902 79.02%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9888 98.88%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.55% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.42% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.94% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 96.88% 94.75%
CHEMBL2039 P27338 Monoamine oxidase B 96.29% 92.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.85% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.52% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.64% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.23% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.75% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.55% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.50% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.49% 92.88%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.35% 93.40%
CHEMBL1902 P62942 FK506-binding protein 1A 90.77% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.34% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.79% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.53% 85.31%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.40% 88.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.01% 94.23%
CHEMBL4530 P00488 Coagulation factor XIII 87.46% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.75% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.23% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.66% 94.00%
CHEMBL2535 P11166 Glucose transporter 85.29% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.45% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.21% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.76% 94.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163064081
LOTUS LTS0115073
wikiData Q104166576