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(3-Hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl)methyl 3-methylbutanoate

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 ed926edd-9eb2-4e68-89e6-5b119b784b81
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl)methyl 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OCC1(C(=O)OC2(N1C(=O)C3=C(C2)C=C4C=CC5=C(C4=C3O)C(=O)C6=C(C5=O)OC7=CC(=C(C=C7C6=O)OC)OC)C)C
SMILES (Isomeric) CC(C)CC(=O)OCC1(C(=O)OC2(N1C(=O)C3=C(C2)C=C4C=CC5=C(C4=C3O)C(=O)C6=C(C5=O)OC7=CC(=C(C=C7C6=O)OC)OC)C)C
InChI InChI=1S/C36H31NO12/c1-15(2)9-23(38)47-14-35(3)34(44)49-36(4)13-17-10-16-7-8-18-26(24(16)30(41)25(17)33(43)37(35)36)31(42)27-28(39)19-11-21(45-5)22(46-6)12-20(19)48-32(27)29(18)40/h7-8,10-12,15,41H,9,13-14H2,1-6H3
InChI Key ITSJHYQNIMLZSR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H31NO12
Molecular Weight 669.60 g/mol
Exact Mass 669.18462542 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3-Hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl)methyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7109 71.09%
Caco-2 - 0.8060 80.60%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6037 60.37%
OATP2B1 inhibitior + 0.5798 57.98%
OATP1B1 inhibitior + 0.8311 83.11%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9736 97.36%
P-glycoprotein inhibitior + 0.8425 84.25%
P-glycoprotein substrate + 0.8090 80.90%
CYP3A4 substrate + 0.7229 72.29%
CYP2C9 substrate + 0.8488 84.88%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.5511 55.11%
CYP2C9 inhibition - 0.7372 73.72%
CYP2C19 inhibition - 0.7343 73.43%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.7190 71.90%
CYP2C8 inhibition + 0.7462 74.62%
CYP inhibitory promiscuity - 0.5651 56.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5307 53.07%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.8261 82.61%
Skin corrosion - 0.9442 94.42%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6453 64.53%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8894 88.94%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5765 57.65%
Acute Oral Toxicity (c) III 0.6149 61.49%
Estrogen receptor binding + 0.8188 81.88%
Androgen receptor binding + 0.7950 79.50%
Thyroid receptor binding + 0.5894 58.94%
Glucocorticoid receptor binding + 0.8282 82.82%
Aromatase binding + 0.7247 72.47%
PPAR gamma + 0.7603 76.03%
Honey bee toxicity - 0.7624 76.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9460 94.60%

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 99.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.09% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.22% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 93.75% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.43% 96.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.18% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.16% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.09% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.74% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.54% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.60% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.61% 94.42%
CHEMBL1937 Q92769 Histone deacetylase 2 87.48% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.09% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.82% 95.56%
CHEMBL2535 P11166 Glucose transporter 85.64% 98.75%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.67% 96.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.66% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 84.40% 90.20%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.24% 93.99%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.96% 95.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.50% 89.62%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.63% 95.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.01% 99.15%

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 9917808
LOTUS LTS0193687
wikiData Q104169121