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(3Z,5E,9S,11E,13E,15S)-16-[4-[(5R)-6-ethyl-2-hydroxy-4-methoxy-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 6d3dea0f-57f8-42b5-9f84-671bdc88db11
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3Z,5E,9S,11E,13E,15S)-16-[4-[(5R)-6-ethyl-2-hydroxy-4-methoxy-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) CCC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)C)OC)O)O)OC)C
SMILES (Isomeric) CCC1[C@@H](C(CC(O1)(C(C)C(C(C)C2[C@H](/C=C/C=C(/C[C@@H](C(C(/C=C(/C=C(/C(=O)O2)\OC)\C)C)O)C)\C)OC)O)O)OC)C
InChI InChI=1S/C35H58O9/c1-12-27-24(6)30(42-11)19-35(39,44-27)26(8)32(37)25(7)33-28(40-9)15-13-14-20(2)16-22(4)31(36)23(5)17-21(3)18-29(41-10)34(38)43-33/h13-15,17-18,22-28,30-33,36-37,39H,12,16,19H2,1-11H3/b15-13+,20-14+,21-17+,29-18-/t22-,23?,24-,25?,26?,27?,28-,30?,31?,32?,33?,35?/m0/s1
InChI Key PHJNIIJIPBWHQB-HPPZBRQKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H58O9
Molecular Weight 622.80 g/mol
Exact Mass 622.40808342 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3Z,5E,9S,11E,13E,15S)-16-[4-[(5R)-6-ethyl-2-hydroxy-4-methoxy-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 - 0.8099 80.99%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6067 60.67%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.8931 89.31%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9047 90.47%
P-glycoprotein inhibitior + 0.7682 76.82%
P-glycoprotein substrate + 0.7407 74.07%
CYP3A4 substrate + 0.6970 69.70%
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 + 0.6557 65.57%
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 - 0.9172 91.72%
Skin irritation - 0.6625 66.25%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3671 36.71%
Micronuclear - 0.6941 69.41%
Hepatotoxicity + 0.5408 54.08%
skin sensitisation - 0.8075 80.75%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7418 74.18%
Acute Oral Toxicity (c) III 0.4740 47.40%
Estrogen receptor binding + 0.7421 74.21%
Androgen receptor binding + 0.5471 54.71%
Thyroid receptor binding + 0.5222 52.22%
Glucocorticoid receptor binding + 0.7090 70.90%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.6388 63.88%
Honey bee toxicity - 0.6058 60.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
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 99.23% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.72% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.71% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.17% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.00% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.90% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.09% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.37% 96.77%
CHEMBL1902 P62942 FK506-binding protein 1A 88.23% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.08% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.99% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.96% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.67% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.62% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.98% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.73% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.62% 93.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.62% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.79% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.12% 95.93%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.77% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 80.17% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.01% 89.00%

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 139583394
LOTUS LTS0096383
wikiData Q105208997