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CID 139583448

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 4ddbb934-6b02-4c3b-a82b-7e24688651b5
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,3'R,4S,5'S,6S,6'S,8R,10Z,13R,14Z,16Z,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,18,22-pentamethylspiro[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=C4C(OC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C)O)C
SMILES (Isomeric) C/C=C(\C)/[C@@H]1[C@H](C[C@H]([C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(\C[C@H](/C=C\C=C/4\C(OC5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)C)/C)O)C
InChI InChI=1S/C35H50O8/c1-8-21(4)31-23(6)16-29(36)34(43-31)18-26-17-25(42-34)13-12-20(3)14-19(2)10-9-11-27-24(7)40-32-30(37)22(5)15-28(33(38)41-26)35(27,32)39/h8-12,15,19,23-26,28-32,36-37,39H,13-14,16-18H2,1-7H3/b10-9-,20-12-,21-8+,27-11-/t19-,23-,24?,25+,26-,28-,29+,30+,31+,32?,34-,35+/m0/s1
InChI Key YZNJQLHGKDZIAI-XKJWSQHYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O8
Molecular Weight 598.80 g/mol
Exact Mass 598.35056855 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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RefChem:934108
115021-83-5
Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-22-hydroxy-25-(1-methyl-1-propenyl)-, (6R,22R,25S(E))-
VM 44866
CHEBI:198672
(1R,3'R,4S,5'S,6S,6'S,8R,10Z,13R,14Z,16Z,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,18,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

2D Structure

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2D Structure of CID 139583448

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 - 0.8083 80.83%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6735 67.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8558 85.58%
P-glycoprotein inhibitior + 0.8096 80.96%
P-glycoprotein substrate + 0.7914 79.14%
CYP3A4 substrate + 0.7152 71.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.7983 79.83%
CYP2C9 inhibition - 0.9444 94.44%
CYP2C19 inhibition - 0.9572 95.72%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.8978 89.78%
CYP2C8 inhibition + 0.6694 66.94%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4023 40.23%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9354 93.54%
Skin irritation + 0.5551 55.51%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4302 43.02%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8087 80.87%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.5911 59.11%
Acute Oral Toxicity (c) I 0.5082 50.82%
Estrogen receptor binding + 0.7591 75.91%
Androgen receptor binding + 0.7708 77.08%
Thyroid receptor binding + 0.5149 51.49%
Glucocorticoid receptor binding + 0.7633 76.33%
Aromatase binding + 0.6438 64.38%
PPAR gamma + 0.6949 69.49%
Honey bee toxicity - 0.4856 48.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9758 97.58%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.42% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.49% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.99% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.70% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.32% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.69% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.04% 96.95%
CHEMBL1871 P10275 Androgen Receptor 88.80% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.00% 96.77%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.89% 93.40%
CHEMBL1902 P62942 FK506-binding protein 1A 86.85% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.70% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.26% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.34% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.28% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.70% 97.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.63% 90.93%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.45% 86.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.30% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.82% 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 139583448
LOTUS LTS0092756
wikiData Q75062690