Thaimoluccensin B

Details

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Internal ID f4ab3911-b012-468b-813d-74e807341b71
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name methyl 2-[(1R,2S,5R,6R,10S,13R,14S,15R,18S,19S)-14-acetyloxy-6-(furan-3-yl)-13,18-dihydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-11-en-19-yl]acetate
SMILES (Canonical) CC(=O)OC1C2(COC3(C1(C=C4C(C3(C2CC(=O)OC)C)CCC5(C4CC(=O)OC5C6=COC=C6)C)O)O)C
SMILES (Isomeric) CC(=O)O[C@H]1[C@]2(CO[C@@]3([C@]1(C=C4[C@@H]([C@@]3([C@H]2CC(=O)OC)C)CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)O)O)C
InChI InChI=1S/C29H36O10/c1-15(30)38-24-26(3)14-37-29(34)27(4,20(26)11-21(31)35-5)18-6-8-25(2)19(17(18)12-28(24,29)33)10-22(32)39-23(25)16-7-9-36-13-16/h7,9,12-13,18-20,23-24,33-34H,6,8,10-11,14H2,1-5H3/t18-,19-,20-,23-,24-,25+,26-,27+,28+,29-/m0/s1
InChI Key YAHGGOMMTCUKNA-FDWGUHTBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H36O10
Molecular Weight 544.60 g/mol
Exact Mass 544.23084734 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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CHEMBL1808139

2D Structure

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2D Structure of Thaimoluccensin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9582 95.82%
Caco-2 - 0.7710 77.10%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8786 87.86%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior - 0.5586 55.86%
OATP1B3 inhibitior + 0.9108 91.08%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9373 93.73%
P-glycoprotein inhibitior + 0.7236 72.36%
P-glycoprotein substrate + 0.6752 67.52%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.6923 69.23%
CYP2C9 inhibition - 0.8445 84.45%
CYP2C19 inhibition - 0.8966 89.66%
CYP2D6 inhibition - 0.9410 94.10%
CYP1A2 inhibition - 0.8301 83.01%
CYP2C8 inhibition + 0.6894 68.94%
CYP inhibitory promiscuity - 0.8431 84.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4757 47.57%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8735 87.35%
Skin irritation - 0.5762 57.62%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3846 38.46%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5026 50.26%
skin sensitisation - 0.9181 91.81%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.7101 71.01%
Acute Oral Toxicity (c) I 0.7768 77.68%
Estrogen receptor binding + 0.8566 85.66%
Androgen receptor binding + 0.7302 73.02%
Thyroid receptor binding + 0.6234 62.34%
Glucocorticoid receptor binding + 0.7941 79.41%
Aromatase binding + 0.7365 73.65%
PPAR gamma + 0.7580 75.80%
Honey bee toxicity - 0.7844 78.44%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9935 99.35%

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 98.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.78% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.10% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.29% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.74% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.26% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.84% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.63% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.24% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.00% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.88% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 85.41% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.32% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.25% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.83% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.56% 95.56%
CHEMBL5028 O14672 ADAM10 83.27% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.36% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.21% 97.28%
CHEMBL2996 Q05655 Protein kinase C delta 80.14% 97.79%

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.
Xylocarpus moluccensis

Cross-Links

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PubChem 56680328
LOTUS LTS0155087
wikiData Q105345395