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(1S,2'R,3'S,4R,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9-hydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-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 7c863b3d-7f61-44f2-9a49-3b0cec9be9c3
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,2'R,3'S,4R,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9-hydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-32,34-38,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,28-13+/t23-,24-,26-,29-,30+,31-,32-,34-,35-,36-,37-,38+,40+,41+/m0/s1
InChI Key IYBATDVJOWONSJ-YNBDWAATSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O10
Molecular Weight 712.90 g/mol
Exact Mass 712.41864811 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.06
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2'R,3'S,4R,9S,10E,12E,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9-hydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9704 97.04%
Caco-2 - 0.8462 84.62%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6317 63.17%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.8655 86.55%
OATP1B3 inhibitior + 0.7952 79.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9856 98.56%
P-glycoprotein inhibitior + 0.8152 81.52%
P-glycoprotein substrate + 0.8735 87.35%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8985 89.85%
CYP3A4 inhibition - 0.8705 87.05%
CYP2C9 inhibition - 0.9278 92.78%
CYP2C19 inhibition - 0.9028 90.28%
CYP2D6 inhibition - 0.9513 95.13%
CYP1A2 inhibition - 0.9508 95.08%
CYP2C8 inhibition + 0.6836 68.36%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5935 59.35%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.6212 62.12%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6511 65.11%
Micronuclear - 0.5541 55.41%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8052 80.52%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7407 74.07%
Acute Oral Toxicity (c) III 0.4362 43.62%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7427 74.27%
Thyroid receptor binding + 0.5252 52.52%
Glucocorticoid receptor binding + 0.8045 80.45%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.7401 74.01%
Honey bee toxicity + 0.7294 72.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9367 93.67%

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 98.08% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.17% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.39% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.05% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.78% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.62% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.46% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 91.06% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 90.93% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.87% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.99% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.70% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.23% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.94% 90.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.49% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.40% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.20% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.20% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.89% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.71% 96.38%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.68% 92.78%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.62% 86.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.57% 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 163040617
LOTUS LTS0196376
wikiData Q105122622