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6'-But-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[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 ba3fe9e5-6b5f-4b88-a881-998e93cbcf4b
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name 6'-but-2-en-2-yl-3',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILES (Canonical) CC=C(C)C1C(CC(C2(O1)CC3CC(O2)CC=C(CC(C=CC=C(C4(C(C=C(C(C4O)OC)C)C(=O)O3)O)C)C)C)O)C
SMILES (Isomeric) CC=C(C)C1C(CC(C2(O1)CC3CC(O2)CC=C(CC(C=CC=C(C4(C(C=C(C(C4O)OC)C)C(=O)O3)O)C)C)C)O)C
InChI InChI=1S/C35H52O8/c1-9-22(4)30-24(6)17-29(36)34(43-30)19-27-18-26(42-34)14-13-21(3)15-20(2)11-10-12-25(7)35(39)28(33(38)41-27)16-23(5)31(40-8)32(35)37/h9-13,16,20,24,26-32,36-37,39H,14-15,17-19H2,1-8H3
InChI Key AZADTSXNOSADFV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O8
Molecular Weight 600.80 g/mol
Exact Mass 600.36621861 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

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',8,9-trihydroxy-7-methoxy-5',6,10,14,16-pentamethylspiro[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 + 0.9296 92.96%
Caco-2 - 0.8046 80.46%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6795 67.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.8887 88.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8976 89.76%
P-glycoprotein inhibitior + 0.7998 79.98%
P-glycoprotein substrate + 0.7874 78.74%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8840 88.40%
CYP3A4 inhibition - 0.9272 92.72%
CYP2C9 inhibition - 0.9430 94.30%
CYP2C19 inhibition - 0.9040 90.40%
CYP2D6 inhibition - 0.9584 95.84%
CYP1A2 inhibition - 0.9142 91.42%
CYP2C8 inhibition + 0.6521 65.21%
CYP inhibitory promiscuity - 0.9859 98.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9367 93.67%
Skin irritation - 0.6067 60.67%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4477 44.77%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6824 68.24%
skin sensitisation - 0.7975 79.75%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6239 62.39%
Acute Oral Toxicity (c) III 0.3479 34.79%
Estrogen receptor binding + 0.7164 71.64%
Androgen receptor binding + 0.7671 76.71%
Thyroid receptor binding - 0.5089 50.89%
Glucocorticoid receptor binding + 0.7153 71.53%
Aromatase binding + 0.6443 64.43%
PPAR gamma + 0.6915 69.15%
Honey bee toxicity + 0.5826 58.26%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9500 95.00%

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 98.30% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.53% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.07% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.19% 96.77%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.78% 86.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.10% 96.95%
CHEMBL1871 P10275 Androgen Receptor 88.00% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.34% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.07% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.72% 97.21%
CHEMBL1902 P62942 FK506-binding protein 1A 86.62% 97.05%
CHEMBL3401 O75469 Pregnane X receptor 86.61% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.56% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.97% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.33% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.53% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.32% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.30% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.11% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.98% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.31% 89.00%

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 85270169
LOTUS LTS0188417
wikiData Q103816572