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13,15,35,37-Tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

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 fc3d594f-3a0e-4ecc-926a-a7adc8009922
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 13,15,35,37-tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C76H128O18/c1-47-21-15-17-23-59-25-19-27-61(91-59)45-69(87-13)54(8)68(80)40-58(78)42-72(56(10)76(84)50(4)32-34-64-44-66(86-12)38-52(6)90-64)94-74(82)36-30-48(2)22-16-18-24-60-26-20-28-62(92-60)46-70(88-14)53(7)67(79)39-57(77)41-71(93-73(81)35-29-47)55(9)75(83)49(3)31-33-63-43-65(85-11)37-51(5)89-63/h19-22,25-26,29-30,35-36,49-72,75-80,83-84H,15-18,23-24,27-28,31-34,37-46H2,1-14H3
InChI Key YBQSARBLARAWIZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C76H128O18
Molecular Weight 1329.80 g/mol
Exact Mass 1328.91006723 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 11.60
Atomic LogP (AlogP) 11.67
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13,15,35,37-Tetrahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7975 79.75%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 0.7323 73.23%
OATP1B1 inhibitior + 0.8284 82.84%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9876 98.76%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.7379 73.79%
CYP3A4 substrate + 0.7097 70.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8848 88.48%
CYP3A4 inhibition - 0.6493 64.93%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.8806 88.06%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition + 0.6163 61.63%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7080 70.80%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.6471 64.71%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6183 61.83%
Human Ether-a-go-go-Related Gene inhibition + 0.7909 79.09%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6497 64.97%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6544 65.44%
Acute Oral Toxicity (c) I 0.3158 31.58%
Estrogen receptor binding + 0.7839 78.39%
Androgen receptor binding + 0.6928 69.28%
Thyroid receptor binding + 0.6595 65.95%
Glucocorticoid receptor binding + 0.8003 80.03%
Aromatase binding + 0.5462 54.62%
PPAR gamma + 0.8220 82.20%
Honey bee toxicity - 0.7561 75.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9575 95.75%

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 95.43% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.58% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.55% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.47% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.53% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.50% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.42% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.28% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.14% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.04% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.99% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.07% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 83.91% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.43% 95.89%
CHEMBL1871 P10275 Androgen Receptor 81.75% 96.43%
CHEMBL3820 P35557 Hexokinase type IV 81.53% 91.96%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.90% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.64% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.39% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.27% 100.00%

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 162968706
LOTUS LTS0088694
wikiData Q104201540