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Unii-Y875DQ8L6K

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 53ab44c9-3e8e-426c-9d3b-35492485e52d
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 19-hydroxy-4,5,24,24-tetramethyl-11-(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H39NO4/c1-18(2)7-8-19-9-10-23-21(15-19)22-16-20-11-12-31(35)25-17-24(34)27-28(3,4)37-32(25,36-27)14-13-29(31,5)30(20,6)26(22)33-23/h7,9-10,15,17,20,27,33,35H,8,11-14,16H2,1-6H3
InChI Key WCISYVSWAOUFIY-UHFFFAOYSA-N
Popularity 2 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) 71.60 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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Y875DQ8L6K
UNII-Y875DQ8L6K
DTXSID40980175
5b-Hydroxy-2,2,13b,13c-tetramethyl-10-(3-methylbut-2-en-1-yl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-4H-3,15a-epoxy[1]benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one

2D Structure

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2D Structure of Unii-Y875DQ8L6K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.6951 69.51%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5172 51.72%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior + 0.9001 90.01%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.8053 80.53%
P-glycoprotein substrate + 0.6958 69.58%
CYP3A4 substrate + 0.6906 69.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.7824 78.24%
CYP2C9 inhibition - 0.8562 85.62%
CYP2C19 inhibition - 0.8598 85.98%
CYP2D6 inhibition - 0.9202 92.02%
CYP1A2 inhibition + 0.7497 74.97%
CYP2C8 inhibition + 0.6163 61.63%
CYP inhibitory promiscuity - 0.6611 66.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4898 48.98%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9272 92.72%
Skin irritation - 0.6720 67.20%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5894 58.94%
skin sensitisation - 0.8162 81.62%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7547 75.47%
Acute Oral Toxicity (c) III 0.5460 54.60%
Estrogen receptor binding + 0.8445 84.45%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding + 0.6878 68.78%
Glucocorticoid receptor binding + 0.8437 84.37%
Aromatase binding + 0.7766 77.66%
PPAR gamma + 0.7456 74.56%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9893 98.93%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.69% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.57% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.33% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.94% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.76% 91.49%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.75% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.39% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 91.53% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.81% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.13% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.73% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 89.52% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.53% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.24% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.00% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.81% 94.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.48% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.31% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.77% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.17% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.64% 93.00%
CHEMBL2535 P11166 Glucose transporter 82.29% 98.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.83% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.79% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.53% 90.17%
CHEMBL2039 P27338 Monoamine oxidase B 81.35% 92.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.30% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.05% 96.90%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.94% 91.38%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.93% 91.71%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.47% 85.49%

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 182386
LOTUS LTS0139036
wikiData Q82966056