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(2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-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 c4f26769-4df6-41c4-8476-861861c08523
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones
IUPAC Name (2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCCC1(CCC2=C(O1)C(=CC(=C2)C3CC(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)O)C)C
SMILES (Isomeric) CC(=CCC[C@@]1(CCC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)O)C)C
InChI InChI=1S/C30H36O6/c1-17(2)7-6-11-30(5)12-10-19-13-20(14-24(33)29(19)36-30)25-16-23(32)27-26(35-25)15-22(31)21(28(27)34)9-8-18(3)4/h7-8,13-15,25,31,33-34H,6,9-12,16H2,1-5H3/t25-,30+/m0/s1
InChI Key CIJNJHYOGDWGJS-SETSBSEESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O6
Molecular Weight 492.60 g/mol
Exact Mass 492.25118886 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.85
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9743 97.43%
Caco-2 - 0.6782 67.82%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7407 74.07%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.8486 84.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7564 75.64%
BSEP inhibitior + 0.9536 95.36%
P-glycoprotein inhibitior + 0.8325 83.25%
P-glycoprotein substrate - 0.5713 57.13%
CYP3A4 substrate + 0.6785 67.85%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7912 79.12%
CYP3A4 inhibition - 0.7558 75.58%
CYP2C9 inhibition - 0.6614 66.14%
CYP2C19 inhibition - 0.6170 61.70%
CYP2D6 inhibition - 0.8977 89.77%
CYP1A2 inhibition - 0.5639 56.39%
CYP2C8 inhibition + 0.5506 55.06%
CYP inhibitory promiscuity - 0.5274 52.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6972 69.72%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.7090 70.90%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7085 70.85%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8285 82.85%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8245 82.45%
Acute Oral Toxicity (c) III 0.3923 39.23%
Estrogen receptor binding + 0.8406 84.06%
Androgen receptor binding + 0.6816 68.16%
Thyroid receptor binding + 0.6058 60.58%
Glucocorticoid receptor binding + 0.8324 83.24%
Aromatase binding + 0.7231 72.31%
PPAR gamma + 0.8069 80.69%
Honey bee toxicity - 0.7297 72.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9968 99.68%

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 99.76% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.32% 93.40%
CHEMBL2581 P07339 Cathepsin D 93.91% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.66% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 91.47% 94.73%
CHEMBL236 P41143 Delta opioid receptor 91.36% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.74% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.69% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.44% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.43% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.08% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.33% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.98% 92.68%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.60% 97.09%
CHEMBL233 P35372 Mu opioid receptor 86.04% 97.93%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.45% 89.34%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.94% 80.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.90% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.74% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.27% 95.64%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.57% 91.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.54% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.27% 90.71%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.71% 97.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.06% 93.99%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.67% 89.50%

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.
Macaranga tanarius

Cross-Links

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PubChem 162821341
LOTUS LTS0012951
wikiData Q104959876