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Dermocanarin 3

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 ba791392-b436-4bc3-a577-47652f1201dc
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 10-(13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-3,15,19,26-tetraoxo-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2(11),4(9),5,7,17,20(25),21,23,27-decaen-10-yl)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2(11),4(9),5,7,17,20(25),21,23,27-decaene-3,15,19,26-tetrone
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3=C4C(=C(C=C3C2=O)OC)C5=C(CC(CC(=O)O4)(C)O)C(C6=C(C5=O)C(=CC(=C6)OC)OC)C7C8=C(C9=C(C=C1C(=C9OC(=O)CC(C8)(C)O)C(=O)C2=C(C1=O)C=C(C=C2O)C)OC)C(=O)C1=C7C=C(C=C1OC)OC
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)C3=C4C(=C(C=C3C2=O)OC)C5=C(CC(CC(=O)O4)(C)O)C(C6=C(C5=O)C(=CC(=C6)OC)OC)C7C8=C(C9=C(C=C1C(=C9OC(=O)CC(C8)(C)O)C(=O)C2=C(C1=O)C=C(C=C2O)C)OC)C(=O)C1=C7C=C(C=C1OC)OC
InChI InChI=1S/C66H54O20/c1-25-11-31-47(37(67)13-25)59(73)53-33(57(31)71)19-41(83-9)55-51-35(21-65(3,77)23-43(69)85-63(53)55)45(29-15-27(79-5)17-39(81-7)49(29)61(51)75)46-30-16-28(80-6)18-40(82-8)50(30)62(76)52-36(46)22-66(4,78)24-44(70)86-64-54-34(20-42(84-10)56(52)64)58(72)32-12-26(2)14-38(68)48(32)60(54)74/h11-20,45-46,67-68,77-78H,21-24H2,1-10H3
InChI Key XSMJOWAYUATXHH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C66H54O20
Molecular Weight 1167.10 g/mol
Exact Mass 1166.32084411 g/mol
Topological Polar Surface Area (TPSA) 291.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 8.39
H-Bond Acceptor 20
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dermocanarin 3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 - 0.8516 85.16%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7622 76.22%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8843 88.43%
OATP1B3 inhibitior + 0.8807 88.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9668 96.68%
P-glycoprotein inhibitior + 0.7819 78.19%
P-glycoprotein substrate - 0.6466 64.66%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.7838 78.38%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.7186 71.86%
CYP2C9 inhibition - 0.6454 64.54%
CYP2C19 inhibition - 0.7723 77.23%
CYP2D6 inhibition - 0.8791 87.91%
CYP1A2 inhibition - 0.8853 88.53%
CYP2C8 inhibition + 0.7212 72.12%
CYP inhibitory promiscuity - 0.7362 73.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8968 89.68%
Carcinogenicity (trinary) Danger 0.5679 56.79%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis + 0.7246 72.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7417 74.17%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6180 61.80%
skin sensitisation - 0.8146 81.46%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.8478 84.78%
Acute Oral Toxicity (c) III 0.3684 36.84%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.7160 71.60%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.7572 75.72%
Aromatase binding + 0.6855 68.55%
PPAR gamma + 0.7825 78.25%
Honey bee toxicity - 0.7780 77.80%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9867 98.67%

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 98.85% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.98% 95.56%
CHEMBL240 Q12809 HERG 96.80% 89.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.22% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.23% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.84% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.34% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.57% 94.00%
CHEMBL4208 P20618 Proteasome component C5 91.43% 90.00%
CHEMBL2581 P07339 Cathepsin D 86.93% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.77% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.75% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.90% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.70% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.69% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.81% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 83.78% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.84% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.12% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.85% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.77% 92.62%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.48% 92.38%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.68% 96.09%
CHEMBL2535 P11166 Glucose transporter 80.38% 98.75%

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 16142474
LOTUS LTS0066286
wikiData Q75067986