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[2-Hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] 3-(2,5-dioxofuran-3-yl)prop-2-enoate

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 1e7ddc4f-d9ee-4c9b-8b5f-d4e626bbd06d
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] 3-(2,5-dioxofuran-3-yl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H60O12/c1-22(2)38-28(8)33(51-34(43)16-15-31-20-35(44)52-41(31)48)21-42(49,54-38)30(10)37(46)29(9)39-32(50-11)14-12-13-23(3)17-25(5)36(45)26(6)18-24(4)19-27(7)40(47)53-39/h12-16,18-20,22,25-26,28-30,32-33,36-39,45-46,49H,17,21H2,1-11H3
InChI Key NCGWSFZKZKXDRF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H60O12
Molecular Weight 756.90 g/mol
Exact Mass 756.40847734 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Hydroxy-2-[3-hydroxy-4-(10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] 3-(2,5-dioxofuran-3-yl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7509 75.09%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6062 60.62%
OATP2B1 inhibitior - 0.7075 70.75%
OATP1B1 inhibitior + 0.8282 82.82%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8498 84.98%
P-glycoprotein inhibitior + 0.7864 78.64%
P-glycoprotein substrate + 0.7654 76.54%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8875 88.75%
CYP3A4 inhibition - 0.7492 74.92%
CYP2C9 inhibition - 0.8406 84.06%
CYP2C19 inhibition - 0.8411 84.11%
CYP2D6 inhibition - 0.9128 91.28%
CYP1A2 inhibition - 0.9014 90.14%
CYP2C8 inhibition + 0.7501 75.01%
CYP inhibitory promiscuity - 0.8980 89.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9728 97.28%
Carcinogenicity (trinary) Non-required 0.5326 53.26%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.6817 68.17%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6630 66.30%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8077 80.77%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6668 66.68%
Acute Oral Toxicity (c) III 0.4306 43.06%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.6829 68.29%
Thyroid receptor binding + 0.5549 55.49%
Glucocorticoid receptor binding + 0.7990 79.90%
Aromatase binding + 0.6206 62.06%
PPAR gamma + 0.7386 73.86%
Honey bee toxicity - 0.6187 61.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8331 83.31%

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 99.40% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.54% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.54% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.23% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.68% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.40% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.17% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.77% 94.08%
CHEMBL2581 P07339 Cathepsin D 87.22% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 86.87% 97.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.82% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.80% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.53% 94.45%
CHEMBL2535 P11166 Glucose transporter 85.37% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.14% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.79% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.98% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.93% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.84% 94.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.56% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.19% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.70% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.22% 93.03%
CHEMBL5028 O14672 ADAM10 81.20% 97.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.48% 91.71%

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 75237208
LOTUS LTS0022741
wikiData Q104172292