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(3'R,5'S,6S,6'S,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-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 50b164ec-edaf-40db-abce-3eeb45995b36
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (3'R,5'S,6S,6'S,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILES (Canonical) CC=C(C)C1C(CC(C2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)O)C
SMILES (Isomeric) C/C=C(\C)/[C@@H]1[C@H](C[C@H]([C@@]2(O1)CC3CC(O2)C/C=C(/C[C@H](/C=C/C=C/4\COC5[C@@]4(C(C=C([C@H]5O)C)C(=O)O3)O)C)\C)O)C
InChI InChI=1S/C34H48O8/c1-7-21(4)30-23(6)15-28(35)33(42-30)17-26-16-25(41-33)12-11-20(3)13-19(2)9-8-10-24-18-39-31-29(36)22(5)14-27(32(37)40-26)34(24,31)38/h7-11,14,19,23,25-31,35-36,38H,12-13,15-18H2,1-6H3/b9-8+,20-11+,21-7+,24-10+/t19-,23-,25?,26?,27?,28+,29+,30+,31?,33-,34+/m0/s1
InChI Key HSLQALAXKYULNJ-OMQOUBQISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O8
Molecular Weight 584.70 g/mol
Exact Mass 584.33491849 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3'R,5'S,6S,6'S,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-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 + 0.9728 97.28%
Caco-2 - 0.8187 81.87%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7653 76.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8478 84.78%
OATP1B3 inhibitior + 0.9570 95.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8955 89.55%
P-glycoprotein inhibitior + 0.7979 79.79%
P-glycoprotein substrate + 0.8375 83.75%
CYP3A4 substrate + 0.7214 72.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.8857 88.57%
CYP2C9 inhibition - 0.9445 94.45%
CYP2C19 inhibition - 0.9518 95.18%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.9172 91.72%
CYP2C8 inhibition + 0.6844 68.44%
CYP inhibitory promiscuity - 0.9338 93.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4568 45.68%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9385 93.85%
Skin irritation + 0.5627 56.27%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3735 37.35%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8753 87.53%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4723 47.23%
Acute Oral Toxicity (c) III 0.4367 43.67%
Estrogen receptor binding + 0.7639 76.39%
Androgen receptor binding + 0.8011 80.11%
Thyroid receptor binding - 0.4885 48.85%
Glucocorticoid receptor binding + 0.7806 78.06%
Aromatase binding + 0.6479 64.79%
PPAR gamma + 0.6511 65.11%
Honey bee toxicity + 0.7496 74.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9750 97.50%

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 97.05% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.43% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.15% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.59% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 87.36% 97.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.16% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.43% 93.40%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.46% 96.95%
CHEMBL1871 P10275 Androgen Receptor 85.32% 96.43%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.08% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.75% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.75% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.24% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.80% 97.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.71% 86.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.53% 94.80%

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 162863313
LOTUS LTS0173106
wikiData Q105033100