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21-Chloro-2-methoxy-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol

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 31ffc1a2-9a91-476c-944b-287b4be8ce2e
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 21-chloro-2-methoxy-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H46ClNO7/c1-16(2)28-27(41)31-38(47-31)23(45-28)9-10-33(6)34(7)29-25-24-21(40-29)15-20(39)18-13-17(3)19-14-22(37(19,43)26(18)24)32(4,5)46-30(25)35(34,44-8)11-12-36(33,38)42/h15,19,22-23,27-28,30-31,40-43H,1,3,9-14H2,2,4-8H3
InChI Key RILCJHRAZWDGDQ-UHFFFAOYSA-N
Popularity 2 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) 117.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 7
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 21-Chloro-2-methoxy-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9850 98.50%
Caco-2 - 0.8277 82.77%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4138 41.38%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.8268 82.68%
P-glycoprotein inhibitior + 0.7083 70.83%
P-glycoprotein substrate + 0.7176 71.76%
CYP3A4 substrate + 0.7447 74.47%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.7680 76.80%
CYP3A4 inhibition - 0.7322 73.22%
CYP2C9 inhibition - 0.7063 70.63%
CYP2C19 inhibition - 0.6304 63.04%
CYP2D6 inhibition - 0.8584 85.84%
CYP1A2 inhibition + 0.5239 52.39%
CYP2C8 inhibition + 0.7775 77.75%
CYP inhibitory promiscuity - 0.5646 56.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7838 78.38%
Carcinogenicity (trinary) Non-required 0.5017 50.17%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.7449 74.49%
Skin corrosion - 0.9146 91.46%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5479 54.79%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8132 81.32%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7523 75.23%
Acute Oral Toxicity (c) III 0.5262 52.62%
Estrogen receptor binding + 0.7298 72.98%
Androgen receptor binding + 0.7776 77.76%
Thyroid receptor binding + 0.5504 55.04%
Glucocorticoid receptor binding + 0.7189 71.89%
Aromatase binding + 0.7179 71.79%
PPAR gamma + 0.6938 69.38%
Honey bee toxicity - 0.6780 67.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9894 98.94%

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 98.91% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.91% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.35% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.85% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.92% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 91.78% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 90.49% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.24% 91.03%
CHEMBL233 P35372 Mu opioid receptor 89.69% 97.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.11% 94.00%
CHEMBL238 Q01959 Dopamine transporter 88.08% 95.88%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 87.89% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.27% 100.00%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 85.60% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 85.57% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.26% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.22% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.80% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.62% 97.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.47% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.36% 92.62%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.09% 97.31%
CHEMBL2820 P03951 Coagulation factor XI 83.04% 95.29%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.67% 93.40%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.66% 85.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.46% 96.21%
CHEMBL259 P32245 Melanocortin receptor 4 82.35% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.27% 89.00%

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 163069234
LOTUS LTS0250415
wikiData Q104196635