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(S)-5,7-dihydroxy-2-(2,2,9,9-tetramethyl-2,9-dihydropyrano[3,2-h]chromen-5-yl)chroman-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 44c924d5-cac8-4833-97c7-0ac1d4764f91
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
IUPAC Name (2S)-5,7-dihydroxy-2-(2,2,9,9-tetramethylpyrano[3,2-h]chromen-5-yl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC1(C=CC2=CC(=C3C=CC(OC3=C2O1)(C)C)C4CC(=O)C5=C(C=C(C=C5O4)O)O)C
SMILES (Isomeric) CC1(C=CC2=CC(=C3C=CC(OC3=C2O1)(C)C)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)C
InChI InChI=1S/C25H24O6/c1-24(2)7-5-13-9-16(15-6-8-25(3,4)31-23(15)22(13)30-24)19-12-18(28)21-17(27)10-14(26)11-20(21)29-19/h5-11,19,26-27H,12H2,1-4H3/t19-/m0/s1
InChI Key BDKFYPKEQKRWHD-IBGZPJMESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H24O6
Molecular Weight 420.50 g/mol
Exact Mass 420.15728848 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(2S)-5,7-dihydroxy-2-(2,2,9,9-tetramethylpyrano(3,2-h)chromen-5-yl)-2,3-dihydrochromen-4-one
(2S)-5,7-dihydroxy-2-(2,2,9,9-tetramethylpyrano[3,2-h]chromen-5-yl)-2,3-dihydrochromen-4-one
(S)-5,7-Dihydroxy-2-(2,2,9,9-Tetramethyl-2,9-Dihydropyrano(3,2-H)Chromen-5-Yl)Chroman-4-One
RefChem:70439
CHEMBL458360
BDBM50274834

2D Structure

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2D Structure of (S)-5,7-dihydroxy-2-(2,2,9,9-tetramethyl-2,9-dihydropyrano[3,2-h]chromen-5-yl)chroman-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 + 0.9547 95.47%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7278 72.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8995 89.95%
OATP1B3 inhibitior + 0.9732 97.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8602 86.02%
P-glycoprotein inhibitior + 0.6661 66.61%
P-glycoprotein substrate - 0.5419 54.19%
CYP3A4 substrate + 0.6346 63.46%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.8063 80.63%
CYP3A4 inhibition + 0.5983 59.83%
CYP2C9 inhibition + 0.5608 56.08%
CYP2C19 inhibition + 0.5423 54.23%
CYP2D6 inhibition - 0.7381 73.81%
CYP1A2 inhibition + 0.5174 51.74%
CYP2C8 inhibition + 0.5112 51.12%
CYP inhibitory promiscuity + 0.6449 64.49%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4846 48.46%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.6888 68.88%
Skin irritation - 0.7470 74.70%
Skin corrosion - 0.9323 93.23%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4874 48.74%
Micronuclear + 0.6159 61.59%
Hepatotoxicity - 0.5147 51.47%
skin sensitisation - 0.7937 79.37%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.6826 68.26%
Acute Oral Toxicity (c) III 0.6211 62.11%
Estrogen receptor binding + 0.9103 91.03%
Androgen receptor binding + 0.6884 68.84%
Thyroid receptor binding + 0.7039 70.39%
Glucocorticoid receptor binding + 0.8003 80.03%
Aromatase binding - 0.5209 52.09%
PPAR gamma + 0.8377 83.77%
Honey bee toxicity - 0.7734 77.34%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9137 91.37%

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 99.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.03% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.51% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.92% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.10% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.36% 93.40%
CHEMBL4208 P20618 Proteasome component C5 89.86% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.15% 95.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.00% 96.12%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.59% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.48% 85.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.30% 80.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.50% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.34% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.17% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.84% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.80% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.33% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.23% 85.11%

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.
Erythrina abyssinica
Erythrina abyssinica

Cross-Links

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PubChem 44589108
NPASS NPC272502
LOTUS LTS0219281
wikiData Q104924328