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7-Hydroxy-10-(hydroxymethyl)-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-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 afd60ce8-1d87-4117-8254-47c1c411181c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name 7-hydroxy-10-(hydroxymethyl)-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
SMILES (Canonical) CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C(C4=C(C=C(C(=C4)O)C)C(=O)O3)CO)C)C)OC1C
SMILES (Isomeric) CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C(C4=C(C=C(C(=C4)O)C)C(=O)O3)CO)C)C)OC1C
InChI InChI=1S/C31H42O6/c1-19-7-6-8-24(18-32)27-16-29(33)22(4)14-28(27)30(34)35-26-15-25(10-9-20(2)13-19)37-31(17-26)12-11-21(3)23(5)36-31/h6-9,14,16,19,21,23,25-26,32-33H,10-13,15,17-18H2,1-5H3
InChI Key CKAICYUWGYNDQA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O6
Molecular Weight 510.70 g/mol
Exact Mass 510.29813906 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.24
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-10-(hydroxymethyl)-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-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 + 0.9339 93.39%
Caco-2 - 0.6961 69.61%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8405 84.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8112 81.12%
OATP1B3 inhibitior + 0.8958 89.58%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9815 98.15%
P-glycoprotein inhibitior + 0.8093 80.93%
P-glycoprotein substrate + 0.6565 65.65%
CYP3A4 substrate + 0.7001 70.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8344 83.44%
CYP3A4 inhibition - 0.5103 51.03%
CYP2C9 inhibition - 0.8755 87.55%
CYP2C19 inhibition - 0.7008 70.08%
CYP2D6 inhibition - 0.8945 89.45%
CYP1A2 inhibition + 0.5831 58.31%
CYP2C8 inhibition + 0.7210 72.10%
CYP inhibitory promiscuity - 0.8360 83.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6822 68.22%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9382 93.82%
Skin irritation - 0.7327 73.27%
Skin corrosion - 0.9665 96.65%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3710 37.10%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.6783 67.83%
skin sensitisation - 0.8140 81.40%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7353 73.53%
Acute Oral Toxicity (c) III 0.5535 55.35%
Estrogen receptor binding + 0.9040 90.40%
Androgen receptor binding + 0.6584 65.84%
Thyroid receptor binding + 0.5864 58.64%
Glucocorticoid receptor binding + 0.9032 90.32%
Aromatase binding + 0.7805 78.05%
PPAR gamma + 0.7144 71.44%
Honey bee toxicity - 0.6131 61.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9889 98.89%

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 99.12% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.01% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.23% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.74% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.94% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.57% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.31% 96.95%
CHEMBL1937 Q92769 Histone deacetylase 2 87.00% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.99% 97.25%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.44% 86.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.12% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.83% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 85.36% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.77% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.30% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.99% 97.33%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.41% 96.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.87% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.80% 93.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.78% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.18% 95.89%

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 73319388
LOTUS LTS0144990
wikiData Q103817797