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Talaroketal B

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 2fc1a14f-f974-441b-9ac6-2c6db7bf4ae0
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.13,7.13,13.02,14.019,30.022,29.023,27.011,32]dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl] acetate
SMILES (Canonical) CC1COC2C1C3C4=C(O2)C5C67COC(=O)C8=C(C=C(C(=C86)C(=O)C(C7OC(=O)C)C5(C9=C4C(=C(C=C9C)O)C(=O)O3)OC)C)O
SMILES (Isomeric) C[C@H]1CO[C@H]2[C@@H]1[C@H]3C4=C(O2)[C@@H]5[C@]67COC(=O)C8=C(C=C(C(=C86)C(=O)[C@@H]([C@@H]7OC(=O)C)[C@@]5(C9=C4C(=C(C=C9C)O)C(=O)O3)OC)C)O
InChI InChI=1S/C34H30O12/c1-10-6-15(37)19-23-16(10)25(38)24-29(44-13(4)35)33(23,9-43-30(19)39)28-27-21-20-18(14(36)7-11(2)22(20)34(24,28)41-5)31(40)45-26(21)17-12(3)8-42-32(17)46-27/h6-7,12,17,24,26,28-29,32,36-37H,8-9H2,1-5H3/t12-,17-,24-,26-,28+,29-,32+,33-,34+/m0/s1
InChI Key SVOQJMLNJOHGBN-NPZFWSCHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H30O12
Molecular Weight 630.60 g/mol
Exact Mass 630.17372639 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Talaroketal B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9779 97.79%
Caco-2 - 0.7743 77.43%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7823 78.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8633 86.33%
OATP1B3 inhibitior + 0.9138 91.38%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9338 93.38%
P-glycoprotein inhibitior + 0.8010 80.10%
P-glycoprotein substrate + 0.6472 64.72%
CYP3A4 substrate + 0.7004 70.04%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8820 88.20%
CYP3A4 inhibition - 0.7159 71.59%
CYP2C9 inhibition + 0.5970 59.70%
CYP2C19 inhibition + 0.5306 53.06%
CYP2D6 inhibition - 0.8328 83.28%
CYP1A2 inhibition - 0.6440 64.40%
CYP2C8 inhibition + 0.6810 68.10%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4682 46.82%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8762 87.62%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5498 54.98%
Micronuclear + 0.6774 67.74%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.7463 74.63%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4857 48.57%
Acute Oral Toxicity (c) III 0.3373 33.73%
Estrogen receptor binding + 0.7994 79.94%
Androgen receptor binding + 0.7688 76.88%
Thyroid receptor binding + 0.5252 52.52%
Glucocorticoid receptor binding + 0.7984 79.84%
Aromatase binding + 0.7157 71.57%
PPAR gamma + 0.7511 75.11%
Honey bee toxicity - 0.6695 66.95%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9901 99.01%

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 99.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.20% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.34% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 92.93% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.70% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.66% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.36% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.24% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.20% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.95% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.92% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 88.64% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.83% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.11% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.00% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.60% 94.00%
CHEMBL5028 O14672 ADAM10 83.78% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.07% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.11% 93.03%
CHEMBL4530 P00488 Coagulation factor XIII 81.64% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.10% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.98% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.96% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.91% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.21% 91.24%

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 139587130
LOTUS LTS0239744
wikiData Q77558794