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(4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-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 abb4a40c-bde2-466a-b2fd-e394cd5798df
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one
SMILES (Canonical) CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4C(OC5=C(C(=CC(=C45)C(=O)O3)C)O)OC)C)C)C
SMILES (Isomeric) CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\C(OC5=C(C(=CC(=C45)C(=O)O3)C)O)OC)C)\C)C
InChI InChI=1S/C33H44O7/c1-7-27-21(4)13-14-33(40-27)18-24-17-23(39-33)12-11-20(3)15-19(2)9-8-10-25-28-26(31(35)37-24)16-22(5)29(34)30(28)38-32(25)36-6/h8-11,16,19,21,23-24,27,32,34H,7,12-15,17-18H2,1-6H3/b9-8+,20-11+,25-10-/t19-,21-,23+,24-,27+,32?,33+/m0/s1
InChI Key JWOMEKXEWNUTBW-NYYQKZNRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44O7
Molecular Weight 552.70 g/mol
Exact Mass 552.30870374 g/mol
Topological Polar Surface Area (TPSA) 83.40 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.01
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-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 + 0.9882 98.82%
Caco-2 - 0.7196 71.96%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6998 69.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7835 78.35%
OATP1B3 inhibitior + 0.8589 85.89%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9556 95.56%
P-glycoprotein inhibitior + 0.8331 83.31%
P-glycoprotein substrate + 0.6996 69.96%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8293 82.93%
CYP3A4 inhibition - 0.5289 52.89%
CYP2C9 inhibition - 0.8509 85.09%
CYP2C19 inhibition - 0.6219 62.19%
CYP2D6 inhibition - 0.8748 87.48%
CYP1A2 inhibition - 0.6417 64.17%
CYP2C8 inhibition + 0.8394 83.94%
CYP inhibitory promiscuity - 0.5897 58.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5144 51.44%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9367 93.67%
Skin irritation - 0.6841 68.41%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7248 72.48%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.8275 82.75%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6404 64.04%
Acute Oral Toxicity (c) I 0.3482 34.82%
Estrogen receptor binding + 0.8607 86.07%
Androgen receptor binding + 0.7530 75.30%
Thyroid receptor binding + 0.5171 51.71%
Glucocorticoid receptor binding + 0.9012 90.12%
Aromatase binding + 0.7716 77.16%
PPAR gamma + 0.7653 76.53%
Honey bee toxicity - 0.4718 47.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9949 99.49%

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 99.59% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.22% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.71% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.36% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.27% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.56% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.26% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.52% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 90.21% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.44% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.61% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.42% 96.21%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.24% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.72% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.28% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.16% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.40% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.77% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.64% 82.38%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 81.40% 83.14%
CHEMBL4530 P00488 Coagulation factor XIII 81.26% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.66% 93.03%

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 163191079
LOTUS LTS0138501
wikiData Q105136255