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Aranorosinol B

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 da1d6eb3-4358-490c-98cd-8c2000c5ee2a
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (2E,4E)-N-[(1R,2'R,3S,3'S,5R,7S)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H39NO7/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(29)27-18-14-26(34-24(18)30)22-20(32-22)25(31,13-17(4)28)21-23(26)33-21/h10-12,15,18,20-24,30-31H,5-9,13-14H2,1-4H3,(H,27,29)/b11-10+,16-12+/t15?,18-,20-,21+,22+,23-,24+,25?,26?/m0/s1
InChI Key YFJWRMZGLWVCSQ-CBVPCKOISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H39NO7
Molecular Weight 477.60 g/mol
Exact Mass 477.27265258 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.32
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 Aranorosinol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9196 91.96%
Caco-2 - 0.7837 78.37%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5650 56.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8968 89.68%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior - 0.6210 62.10%
P-glycoprotein inhibitior + 0.6063 60.63%
P-glycoprotein substrate + 0.6313 63.13%
CYP3A4 substrate + 0.6659 66.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.5192 51.92%
CYP2C9 inhibition - 0.7581 75.81%
CYP2C19 inhibition - 0.7658 76.58%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.7908 79.08%
CYP2C8 inhibition - 0.6457 64.57%
CYP inhibitory promiscuity - 0.7527 75.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4506 45.06%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9586 95.86%
Skin irritation - 0.7009 70.09%
Skin corrosion - 0.9147 91.47%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7542 75.42%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5195 51.95%
skin sensitisation - 0.8264 82.64%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6125 61.25%
Acute Oral Toxicity (c) III 0.4826 48.26%
Estrogen receptor binding + 0.6450 64.50%
Androgen receptor binding + 0.6285 62.85%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5498 54.98%
Aromatase binding + 0.5602 56.02%
PPAR gamma - 0.5314 53.14%
Honey bee toxicity - 0.8551 85.51%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6220 62.20%
Fish aquatic toxicity + 0.9682 96.82%

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
CHEMBL299 P17252 Protein kinase C alpha 98.65% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.26% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.28% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.07% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.00% 97.29%
CHEMBL2581 P07339 Cathepsin D 93.83% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 90.92% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.37% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.75% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 89.35% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.56% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.02% 91.19%
CHEMBL3776 Q14790 Caspase-8 87.45% 97.06%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.20% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.83% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.75% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.39% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.53% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.41% 95.93%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.21% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.14% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 83.79% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.90% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.27% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.64% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.29% 96.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.89% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.42% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.39% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.21% 96.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.03% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.03% 97.25%

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 139584358
LOTUS LTS0202259
wikiData Q77310841