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22-Chloro-3-methoxy-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20,22,30-tetraene-10,29-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 94c253dc-758a-46d5-998d-c11619564ceb
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 22-chloro-3-methoxy-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20,22,30-tetraene-10,29-diol
SMILES (Canonical) CC(=C)C1C(C2C3(O2)C4CCC5(C(C4(CCC3O1)C)(C6=C7C(O5)OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)OC)O
SMILES (Isomeric) CC(=C)C1C(C2C3(O2)C4CCC5(C(C4(CCC3O1)C)(C6=C7C(O5)OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)OC)O
InChI InChI=1S/C38H46ClNO7/c1-16(2)29-28(41)31-38(45-31)22-9-12-36(43-8)35(7,34(22,6)11-10-24(38)44-29)30-26-25-21(40-30)15-20(39)18-13-17(3)19-14-23(37(19,42)27(18)25)33(4,5)46-32(26)47-36/h15,19,22-24,28-29,31-32,40-42H,1,3,9-14H2,2,4-8H3
InChI Key WUURQODECZYJHH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H46ClNO7
Molecular Weight 664.20 g/mol
Exact Mass 663.2962805 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 22-Chloro-3-methoxy-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20,22,30-tetraene-10,29-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9720 97.20%
Caco-2 - 0.8236 82.36%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4086 40.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior + 0.8124 81.24%
P-glycoprotein inhibitior + 0.7107 71.07%
P-glycoprotein substrate + 0.6997 69.97%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8017 80.17%
CYP3A4 inhibition - 0.8162 81.62%
CYP2C9 inhibition - 0.6975 69.75%
CYP2C19 inhibition - 0.6201 62.01%
CYP2D6 inhibition - 0.8567 85.67%
CYP1A2 inhibition - 0.5081 50.81%
CYP2C8 inhibition + 0.8174 81.74%
CYP inhibitory promiscuity - 0.5164 51.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8138 81.38%
Carcinogenicity (trinary) Non-required 0.4769 47.69%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7482 74.82%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5385 53.85%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8155 81.55%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6655 66.55%
Acute Oral Toxicity (c) III 0.5343 53.43%
Estrogen receptor binding + 0.7358 73.58%
Androgen receptor binding + 0.7798 77.98%
Thyroid receptor binding + 0.5402 54.02%
Glucocorticoid receptor binding + 0.7250 72.50%
Aromatase binding + 0.7557 75.57%
PPAR gamma + 0.7000 70.00%
Honey bee toxicity - 0.6584 65.84%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9955 99.55%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.65% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.49% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.83% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.26% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.08% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 92.42% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 90.73% 94.75%
CHEMBL220 P22303 Acetylcholinesterase 89.93% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.46% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.41% 96.61%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.02% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.46% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.01% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 86.87% 92.98%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.73% 96.21%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.96% 91.03%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.76% 97.31%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.52% 95.56%
CHEMBL238 Q01959 Dopamine transporter 85.39% 95.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.35% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.49% 89.05%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.47% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.29% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.64% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.42% 89.44%
CHEMBL340 P08684 Cytochrome P450 3A4 81.23% 91.19%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 80.60% 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 162816059
LOTUS LTS0198299
wikiData Q104200658