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(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24S,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]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 510d4f2a-90d7-4736-846a-afcb6fd0f2f5
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Pectenotoxins and derivatives
IUPAC Name (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24S,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44-,45-,46-,47+/m0/s1
InChI Key IJSPTHZVVHPQQN-GQLSITFTSA-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,12R,14S,16R,19R,20S,24S,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]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 + 0.8992 89.92%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8656 86.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8066 80.66%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9748 97.48%
P-glycoprotein inhibitior + 0.7715 77.15%
P-glycoprotein substrate + 0.7761 77.61%
CYP3A4 substrate + 0.7468 74.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.9202 92.02%
CYP2C9 inhibition - 0.8657 86.57%
CYP2C19 inhibition - 0.8982 89.82%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.8643 86.43%
CYP2C8 inhibition + 0.7721 77.21%
CYP inhibitory promiscuity - 0.9702 97.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5385 53.85%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.5519 55.19%
Human Ether-a-go-go-Related Gene inhibition - 0.3647 36.47%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6555 65.55%
Acute Oral Toxicity (c) I 0.6109 61.09%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.7631 76.31%
Thyroid receptor binding + 0.5535 55.35%
Glucocorticoid receptor binding + 0.7691 76.91%
Aromatase binding + 0.6035 60.35%
PPAR gamma + 0.7656 76.56%
Honey bee toxicity - 0.6652 66.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9891 98.91%

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 98.74% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.60% 91.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.94% 87.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.22% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.53% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.40% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.62% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.33% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 89.09% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.04% 97.36%
CHEMBL1902 P62942 FK506-binding protein 1A 86.31% 97.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.04% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.97% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.81% 95.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.37% 96.39%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.22% 81.11%
CHEMBL4208 P20618 Proteasome component C5 83.96% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.56% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.32% 96.90%
CHEMBL2581 P07339 Cathepsin D 80.57% 98.95%

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 10653273
LOTUS LTS0093436
wikiData Q105114110