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CID 102159266

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 d45b584d-dd41-4c13-a7bf-a7e67eba1af8
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-22-(1,2-dihydroxy-2-methylpropyl)-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(10),6,8-tetraen-7-yl]-3-methylbutane-2,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H53NO9/c1-31(2,41)23(39)16-18-9-10-20-21-17-19-11-14-36(43)34(7,35(19,8)26(21)38-22(20)15-18)13-12-24-37(36)29(46-37)25-28(44-24)33(5,6)47-30(45-25)27(40)32(3,4)42/h9-10,15,19,23-25,27-30,38-43H,11-14,16-17H2,1-8H3/t19-,23?,24-,25+,27?,28-,29+,30-,34+,35+,36-,37-/m0/s1
InChI Key LOAAXZPIUCSKPC-DEXSRPMOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H53NO9
Molecular Weight 655.80 g/mol
Exact Mass 655.37203227 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 9
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 CID 102159266

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9146 91.46%
Caco-2 - 0.8368 83.68%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4063 40.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8313 83.13%
OATP1B3 inhibitior + 0.8949 89.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9337 93.37%
P-glycoprotein inhibitior + 0.7363 73.63%
P-glycoprotein substrate + 0.7686 76.86%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7938 79.38%
CYP3A4 inhibition - 0.8384 83.84%
CYP2C9 inhibition - 0.8736 87.36%
CYP2C19 inhibition - 0.8343 83.43%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.6533 65.33%
CYP2C8 inhibition + 0.7917 79.17%
CYP inhibitory promiscuity - 0.8980 89.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5858 58.58%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9156 91.56%
Skin irritation - 0.7434 74.34%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3610 36.10%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8522 85.22%
Acute Oral Toxicity (c) III 0.5869 58.69%
Estrogen receptor binding + 0.7594 75.94%
Androgen receptor binding + 0.7637 76.37%
Thyroid receptor binding + 0.5717 57.17%
Glucocorticoid receptor binding + 0.7552 75.52%
Aromatase binding + 0.7409 74.09%
PPAR gamma + 0.7212 72.12%
Honey bee toxicity - 0.7623 76.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9561 95.61%

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 99.36% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.83% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.06% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.70% 97.31%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.31% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.87% 95.89%
CHEMBL233 P35372 Mu opioid receptor 93.50% 97.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.73% 93.40%
CHEMBL2000 P03952 Plasma kallikrein 91.69% 93.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.09% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.52% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 88.86% 97.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.74% 94.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.72% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.52% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.50% 92.62%
CHEMBL255 P29275 Adenosine A2b receptor 85.42% 98.59%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.56% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.97% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.79% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.44% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.91% 97.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.76% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.53% 96.21%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.03% 95.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.78% 80.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.68% 89.05%
CHEMBL226 P30542 Adenosine A1 receptor 81.43% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.23% 92.94%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.33% 95.71%

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 102159266
LOTUS LTS0142723
wikiData Q77278757