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(2R,3R,4S,6R)-6-[[(1R,2R,7S,10R,11S,14R,15S,16S,19R)-10,14-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-ol

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 cb69d86e-c37b-4e78-944d-0cb2d092a49e
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (2R,3R,4S,6R)-6-[[(1R,2R,7S,10R,11S,14R,15S,16S,19R)-10,14-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H40O7/c1-14-23(28)19(29-4)12-21(31-14)32-16-7-9-25(2)15(11-16)5-6-18-17(25)8-10-26(3)22-20-13-30-24(22)34-27(18,26)33-20/h5,14,16-24,28H,6-13H2,1-4H3/t14-,16+,17+,18-,19+,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChI Key GZEPYBQXQUQHQZ-RYLSCZRWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O7
Molecular Weight 476.60 g/mol
Exact Mass 476.27740361 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,6R)-6-[[(1R,2R,7S,10R,11S,14R,15S,16S,19R)-10,14-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9817 98.17%
Caco-2 - 0.6799 67.99%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7439 74.39%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8675 86.75%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.6501 65.01%
P-glycoprotein inhibitior + 0.5859 58.59%
P-glycoprotein substrate + 0.6396 63.96%
CYP3A4 substrate + 0.7294 72.94%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8101 81.01%
CYP3A4 inhibition - 0.8907 89.07%
CYP2C9 inhibition - 0.8518 85.18%
CYP2C19 inhibition - 0.9064 90.64%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.7833 78.33%
CYP2C8 inhibition + 0.6722 67.22%
CYP inhibitory promiscuity - 0.9085 90.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5593 55.93%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9479 94.79%
Skin irritation - 0.6406 64.06%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5364 53.64%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5927 59.27%
skin sensitisation - 0.8871 88.71%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7737 77.37%
Acute Oral Toxicity (c) IV 0.2976 29.76%
Estrogen receptor binding + 0.6807 68.07%
Androgen receptor binding + 0.7187 71.87%
Thyroid receptor binding - 0.4896 48.96%
Glucocorticoid receptor binding + 0.6690 66.90%
Aromatase binding + 0.6459 64.59%
PPAR gamma - 0.4885 48.85%
Honey bee toxicity - 0.6708 67.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9504 95.04%

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 96.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.33% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL1871 P10275 Androgen Receptor 92.51% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.15% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.89% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.38% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.68% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.62% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.46% 95.93%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.21% 86.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.20% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.09% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.46% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.07% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.65% 91.07%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.45% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.32% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.82% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.88% 97.14%
CHEMBL1914 P06276 Butyrylcholinesterase 82.87% 95.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.50% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.30% 98.95%
CHEMBL4072 P07858 Cathepsin B 81.21% 93.67%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.83% 98.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.26% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.09% 99.23%

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.
Mandevilla illustris

Cross-Links

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PubChem 163046448
LOTUS LTS0260899
wikiData Q105024362