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22-(2-Hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-prop-1-en-2-yl-7,11-dioxa-31-azanonacyclo[16.13.0.02,16.03,13.06,12.010,12.019,30.020,27.021,24]hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-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 8911652c-e773-4b15-ba2e-88c67055effa
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-prop-1-en-2-yl-7,11-dioxa-31-azanonacyclo[16.13.0.02,16.03,13.06,12.010,12.019,30.020,27.021,24]hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-diol
SMILES (Canonical) CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C(C5)C7=C(N6)C=CC8=C7C9C(CC9C(C)(C)O)C(=C)C8)C)O)C)O
SMILES (Isomeric) CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C(C5)C7=C(N6)C=CC8=C7C9C(CC9C(C)(C)O)C(=C)C8)C)O)C)O
InChI InChI=1S/C37H47NO5/c1-17(2)30-29(39)32-37(43-32)25(42-30)11-12-34(6)35(7)20(10-13-36(34,37)41)15-22-28-24(38-31(22)35)9-8-19-14-18(3)21-16-23(33(4,5)40)27(21)26(19)28/h8-9,20-21,23,25,27,29-30,32,38-41H,1,3,10-16H2,2,4-7H3
InChI Key RXIIMUUHXDIUNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO5
Molecular Weight 585.80 g/mol
Exact Mass 585.34542360 g/mol
Topological Polar Surface Area (TPSA) 98.20 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 22-(2-Hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-prop-1-en-2-yl-7,11-dioxa-31-azanonacyclo[16.13.0.02,16.03,13.06,12.010,12.019,30.020,27.021,24]hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9827 98.27%
Caco-2 - 0.7962 79.62%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.3579 35.79%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9730 97.30%
P-glycoprotein inhibitior + 0.7052 70.52%
P-glycoprotein substrate + 0.7636 76.36%
CYP3A4 substrate + 0.7254 72.54%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7511 75.11%
CYP3A4 inhibition - 0.7574 75.74%
CYP2C9 inhibition - 0.7787 77.87%
CYP2C19 inhibition - 0.7365 73.65%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition + 0.6479 64.79%
CYP2C8 inhibition + 0.7686 76.86%
CYP inhibitory promiscuity - 0.7197 71.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5448 54.48%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9231 92.31%
Skin irritation - 0.7207 72.07%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6481 64.81%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7898 78.98%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5908 59.08%
Acute Oral Toxicity (c) III 0.5384 53.84%
Estrogen receptor binding + 0.7436 74.36%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding - 0.4904 49.04%
Glucocorticoid receptor binding + 0.7314 73.14%
Aromatase binding + 0.7228 72.28%
PPAR gamma + 0.6464 64.64%
Honey bee toxicity - 0.7073 70.73%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9845 98.45%

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 98.92% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.89% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.38% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 97.36% 91.49%
CHEMBL240 Q12809 HERG 96.54% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 94.45% 93.04%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.07% 85.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.64% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.92% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.56% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.28% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.84% 97.31%
CHEMBL1902 P62942 FK506-binding protein 1A 88.52% 97.05%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.44% 96.39%
CHEMBL255 P29275 Adenosine A2b receptor 87.85% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.73% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.91% 94.00%
CHEMBL233 P35372 Mu opioid receptor 86.42% 97.93%
CHEMBL217 P14416 Dopamine D2 receptor 86.22% 95.62%
CHEMBL3920 Q04759 Protein kinase C theta 86.22% 97.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.87% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.01% 92.94%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.41% 94.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.90% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.86% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.19% 92.50%
CHEMBL2581 P07339 Cathepsin D 80.00% 98.95%

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 72630438
LOTUS LTS0256885
wikiData Q104197027