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(1S,4R,4'S,5'S,6'R,7S,9S,10E,12E,14S,15S,16E,19R,21R)-4',7,9-trihydroxy-15-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxyoxan-2-yl]oxy-5',6,10,14,16-pentamethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-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 e274c3fc-a61b-424c-a35b-013c0f13b515
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1S,4R,4'S,5'S,6'R,7S,9S,10E,12E,14S,15S,16E,19R,21R)-4',7,9-trihydroxy-15-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxyoxan-2-yl]oxy-5',6,10,14,16-pentamethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILES (Canonical) CC1C=CC=C(C2(CC(C(=CC2C(=O)OC3CC(CC=C(C1OC4CC(C(CO4)OC5CC(C(C(O5)C)O)OC)OC)C)OC6(C3)CC(C(C(O6)C(C)C)C)O)C)O)O)C
SMILES (Isomeric) C[C@H]1/C=C/C=C(/[C@@]2(C[C@@H](C(=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]1OC4CC(C(CO4)OC5CC(C(C(O5)C)O)OC)OC)\C)O[C@]6(C3)C[C@@H]([C@@H]([C@H](O6)C(C)C)C)O)C)O)O)\C
InChI InChI=1S/C46H72O14/c1-24(2)42-29(7)35(48)21-45(60-42)20-32-17-31(59-45)15-14-26(4)43(25(3)12-11-13-28(6)46(51)22-34(47)27(5)16-33(46)44(50)56-32)58-39-18-36(52-9)38(23-54-39)57-40-19-37(53-10)41(49)30(8)55-40/h11-14,16,24-25,29-43,47-49,51H,15,17-23H2,1-10H3/b12-11+,26-14+,28-13+/t25-,29-,30?,31+,32-,33-,34-,35-,36?,37?,38?,39?,40?,41?,42+,43-,45-,46+/m0/s1
InChI Key FTISRIZVNLUYHH-WCDJCCODSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O14
Molecular Weight 849.10 g/mol
Exact Mass 848.49220697 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 14
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 (1S,4R,4'S,5'S,6'R,7S,9S,10E,12E,14S,15S,16E,19R,21R)-4',7,9-trihydroxy-15-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxyoxan-2-yl]oxy-5',6,10,14,16-pentamethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8472 84.72%
Caco-2 - 0.8727 87.27%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7647 76.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9151 91.51%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9371 93.71%
P-glycoprotein inhibitior + 0.7674 76.74%
P-glycoprotein substrate + 0.8784 87.84%
CYP3A4 substrate + 0.7400 74.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.9536 95.36%
CYP2C9 inhibition - 0.8898 88.98%
CYP2C19 inhibition - 0.8656 86.56%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8831 88.31%
CYP2C8 inhibition + 0.6891 68.91%
CYP inhibitory promiscuity - 0.9545 95.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6593 65.93%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.7039 70.39%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7299 72.99%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.6555 65.55%
skin sensitisation - 0.8079 80.79%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8480 84.80%
Acute Oral Toxicity (c) III 0.4796 47.96%
Estrogen receptor binding + 0.8450 84.50%
Androgen receptor binding + 0.7273 72.73%
Thyroid receptor binding + 0.5334 53.34%
Glucocorticoid receptor binding + 0.7428 74.28%
Aromatase binding + 0.6027 60.27%
PPAR gamma + 0.7480 74.80%
Honey bee toxicity + 0.5680 56.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9028 90.28%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.97% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.97% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.63% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.66% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.43% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.47% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 89.46% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.20% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.98% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.57% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.21% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.03% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.80% 93.56%
CHEMBL1871 P10275 Androgen Receptor 84.75% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.96% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.76% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.73% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.41% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.22% 95.89%
CHEMBL2581 P07339 Cathepsin D 82.08% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.96% 97.21%

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 163192897
LOTUS LTS0118251
wikiData Q105001060