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(2S)-5,7-dihydroxy-2-[(2R)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-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 2f4bbe3d-c683-4b4b-ba8c-f79c852cd44a
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
IUPAC Name (2S)-5,7-dihydroxy-2-[(2R)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
SMILES (Canonical) CC(=CCCC1(C=CC2=C(O1)C=CC(=C2O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C
SMILES (Isomeric) CC(=CCC[C@@]1(C=CC2=C(O1)C=CC(=C2O)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C)C
InChI InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)7-6-16(24(17)29)21-13-19(28)23-18(27)11-15(26)12-22(23)30-21/h5-8,10-12,21,26-27,29H,4,9,13H2,1-3H3/t21-,25+/m0/s1
InChI Key PCZZLTRWCMPYNK-SQJMNOBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O6
Molecular Weight 422.50 g/mol
Exact Mass 422.17293854 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

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)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-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 + 0.9711 97.11%
Caco-2 - 0.5947 59.47%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7451 74.51%
OATP2B1 inhibitior - 0.7209 72.09%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8848 88.48%
P-glycoprotein inhibitior + 0.7332 73.32%
P-glycoprotein substrate + 0.5189 51.89%
CYP3A4 substrate + 0.6745 67.45%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.8063 80.63%
CYP3A4 inhibition - 0.5654 56.54%
CYP2C9 inhibition + 0.5730 57.30%
CYP2C19 inhibition - 0.5170 51.70%
CYP2D6 inhibition - 0.8444 84.44%
CYP1A2 inhibition + 0.5649 56.49%
CYP2C8 inhibition + 0.6151 61.51%
CYP inhibitory promiscuity + 0.7748 77.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.7602 76.02%
Skin irritation - 0.7040 70.40%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4674 46.74%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5575 55.75%
skin sensitisation - 0.7760 77.60%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4503 45.03%
Acute Oral Toxicity (c) III 0.4845 48.45%
Estrogen receptor binding + 0.9292 92.92%
Androgen receptor binding + 0.6663 66.63%
Thyroid receptor binding + 0.6766 67.66%
Glucocorticoid receptor binding + 0.8416 84.16%
Aromatase binding + 0.6004 60.04%
PPAR gamma + 0.8244 82.44%
Honey bee toxicity - 0.7696 76.96%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9878 98.78%

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 99.71% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.11% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.00% 98.95%
CHEMBL1929 P47989 Xanthine dehydrogenase 96.26% 96.12%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.54% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.75% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.41% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.89% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.45% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.72% 86.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.77% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.19% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.19% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.05% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.85% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.35% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.84% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.99% 99.15%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.40% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.22% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 83.95% 95.93%
CHEMBL4208 P20618 Proteasome component C5 83.27% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.81% 94.75%
CHEMBL240 Q12809 HERG 82.73% 89.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.29% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.52% 93.40%
CHEMBL1914 P06276 Butyrylcholinesterase 80.41% 95.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.27% 95.71%

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.
Morus alba

Cross-Links

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PubChem 124355864
LOTUS LTS0188087
wikiData Q105206253