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(1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-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 d2449e39-b195-41b3-a6c2-f590ded771f9
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-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)
SMILES (Isomeric)
InChI InChI=1S/C34H52O7/c1-21(2)31-24(5)13-14-33(41-31)18-28-17-27(40-33)12-11-23(4)15-22(3)9-8-10-26(20-35)34(37)19-30(38-7)25(6)16-29(34)32(36)39-28/h8-11,16,21-22,24,27-31,35,37H,12-15,17-20H2,1-7H3/b9-8+,23-11-,26-10+/t22-,24-,27+,28-,29-,30-,31+,33+,34+/m0/s1
InChI Key VJZURGUGJDFZQY-DVWOHKFBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O7
Molecular Weight 572.80 g/mol
Exact Mass 572.37130399 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.81
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-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 + 0.8444 84.44%
Caco-2 - 0.7710 77.10%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8082 80.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8443 84.43%
OATP1B3 inhibitior + 0.8129 81.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9209 92.09%
P-glycoprotein inhibitior + 0.7760 77.60%
P-glycoprotein substrate + 0.7880 78.80%
CYP3A4 substrate + 0.7171 71.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition - 0.8457 84.57%
CYP2C9 inhibition - 0.7989 79.89%
CYP2C19 inhibition - 0.8495 84.95%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.8512 85.12%
CYP2C8 inhibition + 0.6717 67.17%
CYP inhibitory promiscuity - 0.9281 92.81%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6851 68.51%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9471 94.71%
Skin irritation - 0.6633 66.33%
Skin corrosion - 0.9580 95.80%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6833 68.33%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.6960 69.60%
skin sensitisation - 0.8601 86.01%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6704 67.04%
Acute Oral Toxicity (c) III 0.5394 53.94%
Estrogen receptor binding + 0.7730 77.30%
Androgen receptor binding + 0.6997 69.97%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8193 81.93%
Aromatase binding + 0.7118 71.18%
PPAR gamma + 0.6708 67.08%
Honey bee toxicity + 0.6174 61.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9092 90.92%

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 99.40% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.72% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.48% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.16% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.70% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 89.32% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.69% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.45% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.92% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.73% 98.95%
CHEMBL1871 P10275 Androgen Receptor 85.53% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.09% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.64% 99.23%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.93% 92.12%
CHEMBL3837 P07711 Cathepsin L 82.35% 96.61%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.09% 94.66%
CHEMBL3401 O75469 Pregnane X receptor 80.96% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.88% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.58% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.54% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.50% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.47% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.17% 100.00%

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 102069786
LOTUS LTS0088676
wikiData Q104395606