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Aranorosinol A

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 24b6d697-b612-4533-a4ec-ff589f4e9aff
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (2E,4E)-N-(5,6'-dihydroxyspiro[3H-furan-2,2'-4,8-dioxatricyclo[5.1.0.03,5]octane]-4-yl)-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical) CCCCCCC(C)C=C(C)C=CC(=O)NC1=C(OC2(C1)C3C(O3)C(C4C2O4)O)O
SMILES (Isomeric) CCCCCCC(C)/C=C(\C)/C=C/C(=O)NC1=C(OC2(C1)C3C(O3)C(C4C2O4)O)O
InChI InChI=1S/C23H33NO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(25)24-15-12-23(30-22(15)27)20-18(28-20)17(26)19-21(23)29-19/h9-11,13,17-21,26-27H,4-8,12H2,1-3H3,(H,24,25)/b10-9+,14-11+
InChI Key FERAJBGUQHEQLL-QDCWQMMGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H33NO6
Molecular Weight 419.50 g/mol
Exact Mass 419.23078777 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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145147-04-2
2,4-Dodecadienamide, N-(dihydro-5',6-dihydroxyspiro(4,8-dioxatricyclo(5.1.0.03,5)octane-2,2'(3'H)-furan)-4'-yl)-4,6-dimethyl-
(2E,4E)-N-(5,6'-Dihydroxyspiro[3H-furan-2,2'-4,8-dioxatricyclo[5.1.0.03,5]octane]-4-yl)-4,6-dimethyldodeca-2,4-dienamide

2D Structure

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2D Structure of Aranorosinol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9237 92.37%
Caco-2 - 0.6771 67.71%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5581 55.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8889 88.89%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior - 0.6539 65.39%
P-glycoprotein inhibitior - 0.5653 56.53%
P-glycoprotein substrate + 0.5919 59.19%
CYP3A4 substrate + 0.6713 67.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8613 86.13%
CYP3A4 inhibition - 0.5601 56.01%
CYP2C9 inhibition - 0.7279 72.79%
CYP2C19 inhibition - 0.7233 72.33%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.7311 73.11%
CYP2C8 inhibition - 0.5709 57.09%
CYP inhibitory promiscuity - 0.6140 61.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4763 47.63%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9670 96.70%
Skin irritation - 0.7113 71.13%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3941 39.41%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.8132 81.32%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6747 67.47%
Acute Oral Toxicity (c) III 0.5154 51.54%
Estrogen receptor binding + 0.6191 61.91%
Androgen receptor binding + 0.6323 63.23%
Thyroid receptor binding - 0.5097 50.97%
Glucocorticoid receptor binding + 0.5624 56.24%
Aromatase binding + 0.5970 59.70%
PPAR gamma + 0.5608 56.08%
Honey bee toxicity - 0.8972 89.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6832 68.32%
Fish aquatic toxicity + 0.9613 96.13%

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 98.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.76% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 94.37% 94.73%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.18% 97.21%
CHEMBL299 P17252 Protein kinase C alpha 91.36% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.64% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.60% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.71% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.42% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.47% 97.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.39% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.70% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.95% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.48% 91.81%
CHEMBL2514 O95665 Neurotensin receptor 2 84.46% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.43% 91.19%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.19% 94.00%
CHEMBL236 P41143 Delta opioid receptor 83.79% 99.35%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.90% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.63% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.53% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.46% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.93% 95.89%
CHEMBL3776 Q14790 Caspase-8 80.86% 97.06%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.20% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 80.10% 90.17%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.09% 82.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.08% 92.29%

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.
There are no matching plants.

Cross-Links

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PubChem 6439479
LOTUS LTS0247698
wikiData Q105104977