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(3,19,26-Trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl) 2-methylpropanoate

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 a23c628b-5472-43c1-917f-c8733ac8a047
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (3,19,26-trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl) 2-methylpropanoate
SMILES (Canonical) CC1CC2=CC3=C(C4=C(C(C3)OC(=O)C(C)C)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)O)OC)C(=C2C(=O)O1)O
SMILES (Isomeric) CC1CC2=CC3=C(C4=C(C(C3)OC(=O)C(C)C)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)O)OC)C(=C2C(=O)O1)O
InChI InChI=1S/C31H26O10/c1-11(2)30(37)41-17-10-14-9-13-8-12(3)40-31(38)19(13)26(34)18(14)22-21(17)29(39-4)24-23(28(22)36)25(33)15-6-5-7-16(32)20(15)27(24)35/h5-7,9,11-12,17,32,34,36H,8,10H2,1-4H3
InChI Key HZHJHKZRDORTGL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H26O10
Molecular Weight 558.50 g/mol
Exact Mass 558.15259702 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,19,26-Trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaen-13-yl) 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9228 92.28%
Caco-2 - 0.7495 74.95%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8088 80.88%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8599 85.99%
OATP1B3 inhibitior + 0.9567 95.67%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9421 94.21%
P-glycoprotein inhibitior + 0.7542 75.42%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6683 66.83%
CYP2C9 substrate + 0.8152 81.52%
CYP2D6 substrate - 0.8500 85.00%
CYP3A4 inhibition - 0.9225 92.25%
CYP2C9 inhibition - 0.6004 60.04%
CYP2C19 inhibition - 0.7879 78.79%
CYP2D6 inhibition - 0.7388 73.88%
CYP1A2 inhibition + 0.6120 61.20%
CYP2C8 inhibition - 0.5769 57.69%
CYP inhibitory promiscuity - 0.8649 86.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9213 92.13%
Carcinogenicity (trinary) Non-required 0.6667 66.67%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8674 86.74%
Skin irritation - 0.8579 85.79%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4674 46.74%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.9320 93.20%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.5889 58.89%
Acute Oral Toxicity (c) III 0.4060 40.60%
Estrogen receptor binding + 0.8265 82.65%
Androgen receptor binding + 0.7154 71.54%
Thyroid receptor binding - 0.5240 52.40%
Glucocorticoid receptor binding + 0.7924 79.24%
Aromatase binding + 0.5805 58.05%
PPAR gamma + 0.7009 70.09%
Honey bee toxicity - 0.7423 74.23%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9737 97.37%

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 99.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.32% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.64% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.48% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.17% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.03% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.60% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.46% 96.38%
CHEMBL2535 P11166 Glucose transporter 90.66% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 90.26% 91.19%
CHEMBL261 P00915 Carbonic anhydrase I 89.98% 96.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.78% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.00% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.85% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.30% 93.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.92% 97.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.91% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.60% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.53% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.94% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.90% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.55% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.38% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 80.66% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.63% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163036204
LOTUS LTS0134481
wikiData Q104168541