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(3Z,5E,7S,8R,9R,11Z,15R,16S)-16-[(2R,3S,4R)-4-[(2S,4S,5R,6S)-4-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-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 29be4d5a-57bb-4562-af52-12259385b83a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3Z,5E,7S,8R,9R,11Z,15R,16S)-16-[(2R,3S,4R)-4-[(2S,4S,5R,6S)-4-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70O13/c1-21(2)37-26(7)32(53-41-39(51-13)36(46)35(45)29(10)52-41)20-42(48,55-37)28(9)34(44)27(8)38-30(49-11)16-14-15-22(3)17-24(5)33(43)25(6)18-23(4)19-31(50-12)40(47)54-38/h14-16,18-19,21,24-30,32-39,41,43-46,48H,17,20H2,1-13H3/b16-14?,22-15-,23-18+,31-19-/t24-,25+,26-,27-,28-,29+,30-,32+,33-,34+,35+,36-,37+,38+,39-,41+,42+/m1/s1
InChI Key KFLYTTUTONVURR-LYKFVLENSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O13
Molecular Weight 783.00 g/mol
Exact Mass 782.48164228 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3Z,5E,7S,8R,9R,11Z,15R,16S)-16-[(2R,3S,4R)-4-[(2S,4S,5R,6S)-4-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6286 62.86%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6221 62.21%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8388 83.88%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9026 90.26%
P-glycoprotein inhibitior + 0.7262 72.62%
P-glycoprotein substrate + 0.7573 75.73%
CYP3A4 substrate + 0.7222 72.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.8778 87.78%
CYP2C9 inhibition - 0.8584 85.84%
CYP2C19 inhibition - 0.8259 82.59%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition - 0.9295 92.95%
CYP2C8 inhibition + 0.6759 67.59%
CYP inhibitory promiscuity - 0.9243 92.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.6813 68.13%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7003 70.03%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5592 55.92%
skin sensitisation - 0.7944 79.44%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7700 77.00%
Acute Oral Toxicity (c) III 0.6107 61.07%
Estrogen receptor binding + 0.7220 72.20%
Androgen receptor binding + 0.5581 55.81%
Thyroid receptor binding + 0.5414 54.14%
Glucocorticoid receptor binding + 0.7559 75.59%
Aromatase binding + 0.5893 58.93%
PPAR gamma + 0.7215 72.15%
Honey bee toxicity - 0.5955 59.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8513 85.13%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.23% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.91% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.99% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.27% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.68% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.79% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.74% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.88% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.74% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.52% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.26% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.80% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.75% 97.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.24% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.05% 91.07%
CHEMBL1902 P62942 FK506-binding protein 1A 85.01% 97.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.94% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.03% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.68% 93.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.86% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.52% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.80% 94.45%
CHEMBL4208 P20618 Proteasome component C5 80.34% 90.00%

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 133562713
LOTUS LTS0111921
wikiData Q105140465