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5'-[5-(Dimethylamino)-6-methyloxan-2-yl]-15,16,17,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-3(7),8,22-triene-28,2'-oxane]-24-one

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 cd133f0a-1d5b-42e9-9069-88ad37e395b0
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 5'-[5-(dimethylamino)-6-methyloxan-2-yl]-15,16,17,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-3(7),8,22-triene-28,2'-oxane]-24-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H83NO13/c1-11-33(51)25-39-34(36-19-18-35(50(9)10)31(4)59-36)20-24-49(63-39)28-40-29(2)37(62-49)26-38-32(27-46(5,6)61-38)17-15-13-12-14-16-22-47(7,57)45(56)43(54)42(53)30(3)44(55)48(8,58)23-21-41(52)60-40/h15,17,21,23,29-31,33-37,39-40,42-45,51,53-58H,11-14,16,18-20,22,24-28H2,1-10H3
InChI Key KBPPQJSJPVPHEB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H83NO13
Molecular Weight 894.20 g/mol
Exact Mass 893.58644170 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5'-[5-(Dimethylamino)-6-methyloxan-2-yl]-15,16,17,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-3(7),8,22-triene-28,2'-oxane]-24-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8930 89.30%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5126 51.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8020 80.20%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9586 95.86%
P-glycoprotein inhibitior + 0.7573 75.73%
P-glycoprotein substrate + 0.7667 76.67%
CYP3A4 substrate + 0.7324 73.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8502 85.02%
CYP3A4 inhibition - 0.7864 78.64%
CYP2C9 inhibition - 0.8157 81.57%
CYP2C19 inhibition - 0.8142 81.42%
CYP2D6 inhibition - 0.8728 87.28%
CYP1A2 inhibition - 0.8397 83.97%
CYP2C8 inhibition + 0.7251 72.51%
CYP inhibitory promiscuity - 0.9079 90.79%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4565 45.65%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7088 70.88%
Skin corrosion - 0.9048 90.48%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7439 74.39%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9153 91.53%
Acute Oral Toxicity (c) III 0.5011 50.11%
Estrogen receptor binding + 0.8187 81.87%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding + 0.5921 59.21%
Glucocorticoid receptor binding + 0.7843 78.43%
Aromatase binding + 0.5751 57.51%
PPAR gamma + 0.7996 79.96%
Honey bee toxicity - 0.6640 66.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5315 53.15%
Fish aquatic toxicity + 0.9338 93.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.60% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.84% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.84% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.79% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.70% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.19% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.94% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.68% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.23% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.34% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.39% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 85.82% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.61% 96.77%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.40% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.92% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.02% 97.14%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.65% 96.37%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.22% 97.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.14% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.14% 90.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.11% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 82.06% 94.73%
CHEMBL204 P00734 Thrombin 81.60% 96.01%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.77% 89.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.71% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 80.63% 89.63%
CHEMBL2996 Q05655 Protein kinase C delta 80.34% 97.79%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.16% 96.38%

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 163061346
LOTUS LTS0262389
wikiData Q104170120