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(3Z,5E,9R,11E,13E,15S)-16-[4-[(5R)-6-ethyl-2,4-dihydroxy-5-methyloxan-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 8bf32735-431c-4514-a707-6523f6414e1a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3Z,5E,9R,11E,13E,15S)-16-[4-[(5R)-6-ethyl-2,4-dihydroxy-5-methyloxan-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/C34H56O9/c1-11-27-23(6)26(35)18-34(39,43-27)25(8)31(37)24(7)32-28(40-9)14-12-13-19(2)15-21(4)30(36)22(5)16-20(3)17-29(41-10)33(38)42-32/h12-14,16-17,21-28,30-32,35-37,39H,11,15,18H2,1-10H3/b14-12+,19-13+,20-16+,29-17-/t21-,22?,23-,24?,25?,26?,27?,28+,30?,31?,32?,34?/m1/s1
InChI Key DYPQZGJEEBDGCP-NYMZRZITSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H56O9
Molecular Weight 608.80 g/mol
Exact Mass 608.39243336 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3Z,5E,9R,11E,13E,15S)-16-[4-[(5R)-6-ethyl-2,4-dihydroxy-5-methyloxan-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 + 0.7580 75.80%
Caco-2 - 0.8256 82.56%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6067 60.67%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.8931 89.31%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8538 85.38%
P-glycoprotein inhibitior + 0.7244 72.44%
P-glycoprotein substrate + 0.7350 73.50%
CYP3A4 substrate + 0.6912 69.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8697 86.97%
CYP3A4 inhibition - 0.8584 85.84%
CYP2C9 inhibition - 0.8855 88.55%
CYP2C19 inhibition - 0.7338 73.38%
CYP2D6 inhibition - 0.9202 92.02%
CYP1A2 inhibition - 0.9388 93.88%
CYP2C8 inhibition + 0.6467 64.67%
CYP inhibitory promiscuity - 0.9016 90.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6753 67.53%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9207 92.07%
Skin irritation - 0.6625 66.25%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6610 66.10%
Micronuclear - 0.6941 69.41%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.8075 80.75%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7565 75.65%
Acute Oral Toxicity (c) III 0.4740 47.40%
Estrogen receptor binding + 0.7520 75.20%
Androgen receptor binding + 0.5197 51.97%
Thyroid receptor binding + 0.5317 53.17%
Glucocorticoid receptor binding + 0.7060 70.60%
Aromatase binding + 0.6386 63.86%
PPAR gamma + 0.6390 63.90%
Honey bee toxicity - 0.6393 63.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8321 83.21%

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 99.67% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.13% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.12% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.04% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.84% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.08% 97.09%
CHEMBL2535 P11166 Glucose transporter 88.50% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.51% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.89% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 86.75% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.26% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.01% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.60% 93.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.60% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.20% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 83.42% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.83% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.82% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.58% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.36% 94.45%

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 139586355
LOTUS LTS0028405
wikiData Q104991504