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4-[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-2-methoxy-1,2-dihydropyrrol-3-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 64d16c85-6e02-4337-bafc-9603431f3c47
Taxonomy Organoheterocyclic compounds > Pyrrolines
IUPAC Name 4-[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-2-methoxy-1,2-dihydropyrrol-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H45NO6/c1-7-23(33)18(3)10-8-9-11-22(32)16-21-13-12-20-15-17(2)14-19(4)25(20)30(21,5)27(35)24-26(34)29(37-6)31-28(24)36/h8-13,17-23,25,29,31-33,36H,7,14-16H2,1-6H3/b10-8+,11-9+
InChI Key RFTXVZOOYKRWIY-GFULKKFKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H45NO6
Molecular Weight 515.70 g/mol
Exact Mass 515.32468816 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.23
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-2-methoxy-1,2-dihydropyrrol-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.7558 75.58%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Plasma membrane 0.5639 56.39%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8426 84.26%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8509 85.09%
P-glycoprotein inhibitior + 0.6874 68.74%
P-glycoprotein substrate + 0.7110 71.10%
CYP3A4 substrate + 0.6733 67.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.7011 70.11%
CYP2C9 inhibition - 0.7672 76.72%
CYP2C19 inhibition - 0.7396 73.96%
CYP2D6 inhibition - 0.9137 91.37%
CYP1A2 inhibition - 0.7189 71.89%
CYP2C8 inhibition + 0.5372 53.72%
CYP inhibitory promiscuity - 0.6466 64.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4965 49.65%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9454 94.54%
Skin irritation - 0.7352 73.52%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7108 71.08%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7828 78.28%
Acute Oral Toxicity (c) III 0.4904 49.04%
Estrogen receptor binding + 0.6852 68.52%
Androgen receptor binding + 0.7060 70.60%
Thyroid receptor binding + 0.5539 55.39%
Glucocorticoid receptor binding + 0.7225 72.25%
Aromatase binding + 0.5975 59.75%
PPAR gamma + 0.6138 61.38%
Honey bee toxicity - 0.7607 76.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8380 83.80%

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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.45% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.68% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.63% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.30% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.94% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.88% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 90.90% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.86% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.29% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.90% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.63% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.20% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 87.92% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.55% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.50% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.62% 89.34%
CHEMBL2535 P11166 Glucose transporter 85.40% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.75% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.05% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.64% 96.47%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.44% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.25% 95.71%

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 6444283
LOTUS LTS0256996
wikiData Q105235634