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[(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl] (E,2R,3S,6R)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-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 596c3d8c-87a4-4095-bac4-7c3cafffe937
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name [(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl] (E,2R,3S,6R)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O7/c1-7-8-9-10-11-22(16-31)14-18(2)25(32)21(5)26(33)36-24-13-12-20(4)28(6)15-23-19(3)17-35-30(23,34)27-29(24,28)37-27/h14,20-25,27,31-32,34H,3,7-13,15-17H2,1-2,4-6H3/b18-14+/t20-,21+,22+,23-,24+,25+,27-,28+,29+,30+/m0/s1
InChI Key KCXXIPPRZXVLRU-UNGINSCWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O7
Molecular Weight 520.70 g/mol
Exact Mass 520.34000387 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl] (E,2R,3S,6R)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9666 96.66%
Caco-2 - 0.7601 76.01%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6813 68.13%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7968 79.68%
P-glycoprotein inhibitior + 0.6489 64.89%
P-glycoprotein substrate + 0.6458 64.58%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8627 86.27%
CYP3A4 inhibition - 0.5516 55.16%
CYP2C9 inhibition - 0.6853 68.53%
CYP2C19 inhibition - 0.7599 75.99%
CYP2D6 inhibition - 0.9248 92.48%
CYP1A2 inhibition - 0.7948 79.48%
CYP2C8 inhibition + 0.5918 59.18%
CYP inhibitory promiscuity - 0.7580 75.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5253 52.53%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.5457 54.57%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7170 71.70%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5127 51.27%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6253 62.53%
Acute Oral Toxicity (c) III 0.4068 40.68%
Estrogen receptor binding + 0.7387 73.87%
Androgen receptor binding + 0.6820 68.20%
Thyroid receptor binding - 0.5673 56.73%
Glucocorticoid receptor binding + 0.7710 77.10%
Aromatase binding + 0.7272 72.72%
PPAR gamma + 0.5471 54.71%
Honey bee toxicity - 0.8122 81.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5973 59.73%
Fish aquatic toxicity + 0.9929 99.29%

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 98.76% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.13% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.89% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.51% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.40% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.73% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.31% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.62% 100.00%
CHEMBL2581 P07339 Cathepsin D 94.57% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 94.22% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.43% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.04% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 92.68% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.98% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.71% 92.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.60% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.54% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.16% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.14% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.54% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.49% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.38% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.53% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.47% 92.88%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.35% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.47% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.43% 92.32%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.27% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.62% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.52% 86.33%

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 163039203
LOTUS LTS0168523
wikiData Q105139004