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1-O-[(3R)-2-hydroxy-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyoct-6-en-3-yl] 5-O-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate

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 9271c8ec-c297-4a50-8e8f-77a72f47d2db
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 1-O-[(3R)-2-hydroxy-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyoct-6-en-3-yl] 5-O-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
SMILES (Canonical) CC(C)OC1C(C(C(C(O1)COC(=O)CC(C)(CC(=O)OC(CCC(=CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C)C(C)(C)O)O)O)O)O
SMILES (Isomeric) CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(C)(CC(=O)O[C@H](CCC(=CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C)C(C)(C)O)O)O)O)O
InChI InChI=1S/C36H48O15/c1-19(2)48-34-32(42)31(41)30(40)25(50-34)18-47-28(38)16-36(6,44)17-29(39)51-26(35(4,5)43)9-7-20(3)11-13-46-33-21-8-10-27(37)49-24(21)15-23-22(33)12-14-45-23/h8,10-12,14-15,19,25-26,30-32,34,40-44H,7,9,13,16-18H2,1-6H3/t25-,26-,30-,31+,32-,34-,36?/m1/s1
InChI Key UBQMQNATXUCNPX-OEKHXXCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O15
Molecular Weight 720.80 g/mol
Exact Mass 720.29932082 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-O-[(3R)-2-hydroxy-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyoct-6-en-3-yl] 5-O-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8816 88.16%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8268 82.68%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior + 0.8834 88.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9118 91.18%
P-glycoprotein inhibitior + 0.7692 76.92%
P-glycoprotein substrate + 0.6542 65.42%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.7386 73.86%
CYP2C9 inhibition - 0.7498 74.98%
CYP2C19 inhibition - 0.7920 79.20%
CYP2D6 inhibition - 0.9082 90.82%
CYP1A2 inhibition - 0.7795 77.95%
CYP2C8 inhibition + 0.7195 71.95%
CYP inhibitory promiscuity - 0.8925 89.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5265 52.65%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9137 91.37%
Skin irritation - 0.6480 64.80%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3980 39.80%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5052 50.52%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9488 94.88%
Acute Oral Toxicity (c) I 0.6440 64.40%
Estrogen receptor binding + 0.8214 82.14%
Androgen receptor binding + 0.7244 72.44%
Thyroid receptor binding + 0.5703 57.03%
Glucocorticoid receptor binding + 0.7496 74.96%
Aromatase binding + 0.6900 69.00%
PPAR gamma + 0.7224 72.24%
Honey bee toxicity - 0.6859 68.59%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9971 99.71%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.67% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 97.45% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.11% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.55% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.28% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.36% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.98% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.53% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.97% 93.56%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 88.85% 94.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.21% 89.34%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.21% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.37% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.04% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.53% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.35% 96.09%
CHEMBL2535 P11166 Glucose transporter 84.95% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.64% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.01% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 83.23% 94.45%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.98% 93.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.88% 95.89%

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.
Citrus hystrix

Cross-Links

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PubChem 162891753
LOTUS LTS0209429
wikiData Q105269593