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3-[(1S,3R,7R,10S,11S,13R,14R,16R)-13-hydroxy-14-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one

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 8f34e94a-bc6c-43f1-977f-3114bd9d97a9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[(1S,3R,7R,10S,11S,13R,14R,16R)-13-hydroxy-14-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CC3CCC45C(C3(CC2O)C)CCC6(C4(O5)CC=C6C7=CC(=O)OC7)C)OC)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@H]3CC[C@]45[C@H]([C@]3(C[C@H]2O)C)CC[C@]6([C@]4(O5)CC=C6C7=CC(=O)OC7)C)OC)O
InChI InChI=1S/C30H42O8/c1-16-26(33)22(34-4)13-25(36-16)37-21-12-18-5-9-29-23(27(18,2)14-20(21)31)7-8-28(3)19(6-10-30(28,29)38-29)17-11-24(32)35-15-17/h6,11,16,18,20-23,25-26,31,33H,5,7-10,12-15H2,1-4H3/t16-,18-,20-,21-,22-,23+,25+,26+,27+,28-,29+,30-/m1/s1
InChI Key COMUMBIXXZCZOT-OALMLAEOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(1S,3R,7R,10S,11S,13R,14R,16R)-13-hydroxy-14-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 - 0.7408 74.08%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7660 76.60%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.8702 87.02%
OATP1B3 inhibitior + 0.9700 97.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8325 83.25%
P-glycoprotein inhibitior + 0.6549 65.49%
P-glycoprotein substrate + 0.7120 71.20%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8898 88.98%
CYP3A4 inhibition - 0.7365 73.65%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.8945 89.45%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.8518 85.18%
CYP2C8 inhibition + 0.5354 53.54%
CYP inhibitory promiscuity - 0.9284 92.84%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5656 56.56%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.6240 62.40%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6779 67.79%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8681 86.81%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5288 52.88%
Acute Oral Toxicity (c) I 0.5815 58.15%
Estrogen receptor binding + 0.7344 73.44%
Androgen receptor binding + 0.7638 76.38%
Thyroid receptor binding + 0.5372 53.72%
Glucocorticoid receptor binding + 0.8007 80.07%
Aromatase binding + 0.7766 77.66%
PPAR gamma + 0.6158 61.58%
Honey bee toxicity - 0.6398 63.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9576 95.76%

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 98.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.51% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.37% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.61% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.42% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.09% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.22% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.64% 96.61%
CHEMBL1871 P10275 Androgen Receptor 87.59% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.57% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.54% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.14% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.50% 89.00%
CHEMBL2581 P07339 Cathepsin D 83.96% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.49% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.10% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.81% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.74% 94.45%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.26% 94.23%
CHEMBL5255 O00206 Toll-like receptor 4 80.90% 92.50%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 80.50% 98.57%

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.
Nerium oleander

Cross-Links

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PubChem 162972523
LOTUS LTS0241807
wikiData Q104967158