(+)-Linderatin

Details

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Internal ID 582ddc0b-b68c-4bc7-920e-a88db13490ff
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
IUPAC Name 3-phenyl-1-[2,4,6-trihydroxy-3-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]propan-1-one
SMILES (Canonical) CC1=CC(C(CC1)C(C)C)C2=C(C(=C(C=C2O)O)C(=O)CCC3=CC=CC=C3)O
SMILES (Isomeric) CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(C(=C(C=C2O)O)C(=O)CCC3=CC=CC=C3)O
InChI InChI=1S/C25H30O4/c1-15(2)18-11-9-16(3)13-19(18)23-21(27)14-22(28)24(25(23)29)20(26)12-10-17-7-5-4-6-8-17/h4-8,13-15,18-19,27-29H,9-12H2,1-3H3/t18-,19+/m1/s1
InChI Key GHISAUFWVUOBIR-MOPGFXCFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H30O4
Molecular Weight 394.50 g/mol
Exact Mass 394.21440943 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEMBL458843
SCHEMBL11294450
LMPK12120502

2D Structure

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2D Structure of (+)-Linderatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9875 98.75%
Caco-2 - 0.5724 57.24%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8242 82.42%
OATP2B1 inhibitior - 0.5781 57.81%
OATP1B1 inhibitior + 0.8760 87.60%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8787 87.87%
P-glycoprotein inhibitior + 0.6538 65.38%
P-glycoprotein substrate - 0.5079 50.79%
CYP3A4 substrate + 0.5837 58.37%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8268 82.68%
CYP3A4 inhibition + 0.6962 69.62%
CYP2C9 inhibition + 0.7496 74.96%
CYP2C19 inhibition + 0.8038 80.38%
CYP2D6 inhibition - 0.7428 74.28%
CYP1A2 inhibition + 0.8672 86.72%
CYP2C8 inhibition + 0.5179 51.79%
CYP inhibitory promiscuity + 0.8792 87.92%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7773 77.73%
Carcinogenicity (trinary) Non-required 0.7084 70.84%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.8190 81.90%
Skin irritation - 0.7406 74.06%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4740 47.40%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.6099 60.99%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9671 96.71%
Acute Oral Toxicity (c) III 0.6200 62.00%
Estrogen receptor binding + 0.7910 79.10%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding + 0.5302 53.02%
Glucocorticoid receptor binding + 0.7822 78.22%
Aromatase binding + 0.5297 52.97%
PPAR gamma + 0.8901 89.01%
Honey bee toxicity - 0.9184 91.84%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.32% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.87% 94.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.09% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.72% 95.34%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.54% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.98% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.74% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.33% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.43% 99.15%
CHEMBL221 P23219 Cyclooxygenase-1 82.61% 90.17%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.59% 96.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.06% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.02% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.01% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.28% 89.00%

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.
Lindera umbellata

Cross-Links

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PubChem 14078584
LOTUS LTS0035676
wikiData Q76423575