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(1S,2R,5R,7R,8E,10E,12S,14R,16R,19R,20S,24S,27S,28S,29R,33R,35R)-14-[(2R,3R)-2,3-dihydroxy-4-methyloxan-2-yl]-27-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,28.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid

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 a4747e37-36dd-44d0-bd51-f71128764f84
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,2R,5R,7R,8E,10E,12S,14R,16R,19R,20S,24S,27S,28S,29R,33R,35R)-14-[(2R,3R)-2,3-dihydroxy-4-methyloxan-2-yl]-27-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,28.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H68O16/c1-25-9-10-32-33(21-36(56-32)47(54)38(50)27(3)13-19-55-47)57-40(51)28(4)31-8-7-14-45(58-31)16-11-29(48)39(62-45)43(6)23-30(49)37(61-43)34-24-44(41(52)53)17-18-46(59-34,63-44)35-12-15-42(5,60-35)22-26(2)20-25/h9-10,20,26-29,31-39,48,50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27?,28+,29-,31-,32-,33+,34+,35+,36+,37?,38+,39-,42+,43+,44+,45-,46-,47-/m0/s1
InChI Key WEAZEXPXAFNGDE-RXQUVFRHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H68O16
Molecular Weight 889.00 g/mol
Exact Mass 888.45073608 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,5R,7R,8E,10E,12S,14R,16R,19R,20S,24S,27S,28S,29R,33R,35R)-14-[(2R,3R)-2,3-dihydroxy-4-methyloxan-2-yl]-27-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,28.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9166 91.66%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8348 83.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8021 80.21%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9857 98.57%
P-glycoprotein inhibitior + 0.7697 76.97%
P-glycoprotein substrate + 0.8029 80.29%
CYP3A4 substrate + 0.7506 75.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.8760 87.60%
CYP2C9 inhibition - 0.8785 87.85%
CYP2C19 inhibition - 0.9096 90.96%
CYP2D6 inhibition - 0.9528 95.28%
CYP1A2 inhibition - 0.9101 91.01%
CYP2C8 inhibition + 0.7704 77.04%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5146 51.46%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9077 90.77%
Skin irritation + 0.5345 53.45%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5319 53.19%
Human Ether-a-go-go-Related Gene inhibition - 0.3698 36.98%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.8952 89.52%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6637 66.37%
Acute Oral Toxicity (c) I 0.7182 71.82%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.7638 76.38%
Thyroid receptor binding + 0.5613 56.13%
Glucocorticoid receptor binding + 0.7634 76.34%
Aromatase binding + 0.6034 60.34%
PPAR gamma + 0.7643 76.43%
Honey bee toxicity - 0.6782 67.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9835 98.35%

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 99.50% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.36% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.76% 95.56%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 91.70% 87.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.60% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.71% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.07% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.69% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.58% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.55% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.90% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.90% 95.50%
CHEMBL1902 P62942 FK506-binding protein 1A 86.49% 97.05%
CHEMBL4208 P20618 Proteasome component C5 85.87% 90.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.81% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.60% 96.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.38% 96.39%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.22% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.66% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.40% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.34% 97.36%

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 101244098
LOTUS LTS0031661
wikiData Q105302841