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(6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-25-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-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 d4ea11f7-980f-4229-b824-bf8dbce652b6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-25-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10-,12-9-,19-13-,20-14-,21-17-,22-15-,23-18-,24-16-,29-25-
InChI Key HWGRMPUVMIHVLL-CSRSPGPNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H67NO12
Molecular Weight 838.00 g/mol
Exact Mass 837.46632657 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-25-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9015 90.15%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Plasma membrane 0.4960 49.60%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9789 97.89%
P-glycoprotein inhibitior + 0.7527 75.27%
P-glycoprotein substrate + 0.7353 73.53%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8865 88.65%
CYP3A4 inhibition - 0.9202 92.02%
CYP2C9 inhibition - 0.9168 91.68%
CYP2C19 inhibition - 0.8683 86.83%
CYP2D6 inhibition - 0.9141 91.41%
CYP1A2 inhibition - 0.7763 77.63%
CYP2C8 inhibition + 0.6756 67.56%
CYP inhibitory promiscuity - 0.8438 84.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5155 51.55%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7885 78.85%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5449 54.49%
skin sensitisation - 0.8173 81.73%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8693 86.93%
Acute Oral Toxicity (c) III 0.5147 51.47%
Estrogen receptor binding + 0.7669 76.69%
Androgen receptor binding + 0.5952 59.52%
Thyroid receptor binding + 0.6049 60.49%
Glucocorticoid receptor binding + 0.7037 70.37%
Aromatase binding - 0.5339 53.39%
PPAR gamma + 0.7391 73.91%
Honey bee toxicity - 0.6192 61.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.6421 64.21%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.39% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.83% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.25% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.63% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.38% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.21% 93.10%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.08% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.23% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.12% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.70% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.15% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.00% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.56% 95.50%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.32% 91.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.12% 91.07%
CHEMBL4208 P20618 Proteasome component C5 82.98% 90.00%
CHEMBL230 P35354 Cyclooxygenase-2 82.04% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.03% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.52% 95.56%

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 139588576
LOTUS LTS0187434
wikiData Q105034652