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14-(Cyclopenten-1-ylmethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

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 09be5cfa-16a8-4bf6-9612-72d08fd0bc32
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 14-(cyclopenten-1-ylmethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILES (Canonical) CC1CC(C(C(O1)OC2C(C(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)O)C)C)O)C)CC3=CCCC3)C)OC4CC(C(C(O4)C)O)(C)OC)C)O)N(C)C
SMILES (Isomeric) CC1CC(C(C(O1)OC2C(C(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)O)C)C)O)C)CC3=CCCC3)C)OC4CC(C(C(O4)C)O)(C)OC)C)O)N(C)C
InChI InChI=1S/C41H71NO12/c1-21-19-40(8,48)37(54-39-34(45)29(42(10)11)17-22(2)50-39)25(5)35(53-31-20-41(9,49-12)36(46)27(7)51-31)26(6)38(47)52-30(18-28-15-13-14-16-28)23(3)33(44)24(4)32(21)43/h15,21-27,29-31,33-37,39,44-46,48H,13-14,16-20H2,1-12H3
InChI Key WHXHXUJVDMWYKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H71NO12
Molecular Weight 770.00 g/mol
Exact Mass 769.49762670 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-(Cyclopenten-1-ylmethyl)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8892 88.92%
Caco-2 - 0.8877 88.77%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5674 56.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8983 89.83%
OATP1B3 inhibitior + 0.8860 88.60%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5700 57.00%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.8356 83.56%
CYP3A4 substrate + 0.7186 71.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8834 88.34%
CYP3A4 inhibition - 0.7437 74.37%
CYP2C9 inhibition - 0.8398 83.98%
CYP2C19 inhibition - 0.8634 86.34%
CYP2D6 inhibition - 0.9117 91.17%
CYP1A2 inhibition - 0.8678 86.78%
CYP2C8 inhibition - 0.7939 79.39%
CYP inhibitory promiscuity - 0.8804 88.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4496 44.96%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.7160 71.60%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4855 48.55%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.9000 90.00%
skin sensitisation - 0.8708 87.08%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8573 85.73%
Acute Oral Toxicity (c) III 0.5694 56.94%
Estrogen receptor binding - 0.4882 48.82%
Androgen receptor binding + 0.5227 52.27%
Thyroid receptor binding - 0.6770 67.70%
Glucocorticoid receptor binding + 0.7588 75.88%
Aromatase binding + 0.6182 61.82%
PPAR gamma + 0.7316 73.16%
Honey bee toxicity - 0.6099 60.99%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9097 90.97%

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 98.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.39% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.70% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.96% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.87% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.61% 96.21%
CHEMBL4208 P20618 Proteasome component C5 90.89% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.74% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.12% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.87% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.79% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.35% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.71% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.03% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.79% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.86% 82.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.09% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.02% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.42% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.88% 94.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.44% 95.64%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.29% 97.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.08% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 80.42% 94.73%

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 163005452
LOTUS LTS0196662
wikiData Q104200235