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13-(3,5-Dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 1e0f7047-5f2e-4574-8f3b-e55d9dcc0bcb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3
InChI Key OTUVKXUFJAKVNU-UHFFFAOYSA-N
Popularity 0 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 13-(3,5-Dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 + 0.8164 81.64%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Plasma membrane 0.4514 45.14%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9720 97.20%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.7146 71.46%
CYP3A4 substrate + 0.7163 71.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.9356 93.56%
CYP2C9 inhibition - 0.9181 91.81%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.7782 77.82%
CYP2C8 inhibition + 0.6841 68.41%
CYP inhibitory promiscuity - 0.9110 91.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5343 53.43%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.7693 76.93%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8309 83.09%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5398 53.98%
skin sensitisation - 0.8185 81.85%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8511 85.11%
Acute Oral Toxicity (c) III 0.5399 53.99%
Estrogen receptor binding + 0.7614 76.14%
Androgen receptor binding + 0.5980 59.80%
Thyroid receptor binding + 0.6087 60.87%
Glucocorticoid receptor binding + 0.7071 70.71%
Aromatase binding - 0.5281 52.81%
PPAR gamma + 0.7328 73.28%
Honey bee toxicity - 0.6199 61.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.6030 60.30%

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
CHEMBL2581 P07339 Cathepsin D 95.25% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.22% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.00% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.54% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.75% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.70% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 92.52% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.27% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.47% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.01% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.10% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.56% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 85.32% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.84% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.08% 97.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.59% 99.17%
CHEMBL4208 P20618 Proteasome component C5 81.36% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.33% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.30% 91.38%
CHEMBL290 Q13370 Phosphodiesterase 3B 80.29% 94.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.27% 93.65%

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 85229513
LOTUS LTS0256104
wikiData Q104193731