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(6'-But-2-en-2-yl-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl)methyl 3-methylbutanoate

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 47981110-d089-456b-8fe7-4f1435f63a99
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (6'-but-2-en-2-yl-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl)methyl 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H56O10/c1-8-25(6)35-26(7)16-32(40)38(49-35)19-30-18-29(48-38)13-12-24(5)15-23(4)10-9-11-28-21-46-36-34(42)27(20-45-33(41)14-22(2)3)17-31(37(43)47-30)39(28,36)44/h8-12,17,22-23,26,29-32,34-36,40,42,44H,13-16,18-21H2,1-7H3
InChI Key DIFDMNDMDLGDCT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H56O10
Molecular Weight 684.90 g/mol
Exact Mass 684.38734798 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.02
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6'-But-2-en-2-yl-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl)methyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9419 94.19%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8312 83.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.9180 91.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9662 96.62%
P-glycoprotein inhibitior + 0.7877 78.77%
P-glycoprotein substrate + 0.8392 83.92%
CYP3A4 substrate + 0.7409 74.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition - 0.8379 83.79%
CYP2C9 inhibition - 0.8660 86.60%
CYP2C19 inhibition - 0.9232 92.32%
CYP2D6 inhibition - 0.9440 94.40%
CYP1A2 inhibition - 0.9351 93.51%
CYP2C8 inhibition + 0.7669 76.69%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4904 49.04%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9278 92.78%
Skin irritation - 0.5579 55.79%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6502 65.02%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.7218 72.18%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6279 62.79%
Acute Oral Toxicity (c) I 0.5778 57.78%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.7959 79.59%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7998 79.98%
Aromatase binding + 0.6347 63.47%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity + 0.6049 60.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9867 98.67%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.29% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.47% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.97% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.48% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.65% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.95% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.63% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.54% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.91% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.36% 96.47%
CHEMBL2581 P07339 Cathepsin D 87.68% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.68% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.58% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.31% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.73% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.43% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 83.19% 83.82%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.15% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 82.97% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 82.57% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.78% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.67% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 85117963
LOTUS LTS0025233
wikiData Q103818411