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5-hydroxy-7-[(1S,2R)-1-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-en-2-yl]oxy-3,6,8-trimethoxy-2-(4-methoxyphenyl)chromen-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 279e2374-a0c6-41e6-a44a-d37c1ba0da65
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
IUPAC Name 5-hydroxy-7-[(1S,2R)-1-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-en-2-yl]oxy-3,6,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OC3=C(C(=C4C(=C3OC)OC(=C(C4=O)OC)C5=CC=C(C=C5)OC)O)OC
SMILES (Isomeric) CC(=C)[C@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OC3=C(C(=C4C(=C3OC)OC(=C(C4=O)OC)C5=CC=C(C=C5)OC)O)OC
InChI InChI=1S/C34H32O12/c1-16(2)27(24(36)22-20(40-4)14-10-17-11-15-21(35)44-28(17)22)45-34-32(42-6)26(38)23-25(37)31(41-5)29(46-30(23)33(34)43-7)18-8-12-19(39-3)13-9-18/h8-15,24,27,36,38H,1H2,2-7H3/t24-,27+/m0/s1
InChI Key YDDWJMLQMDYGPV-RPLLCQBOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H32O12
Molecular Weight 632.60 g/mol
Exact Mass 632.18937645 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-7-[(1S,2R)-1-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-en-2-yl]oxy-3,6,8-trimethoxy-2-(4-methoxyphenyl)chromen-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 + 0.9582 95.82%
Caco-2 - 0.8111 81.11%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7147 71.47%
OATP2B1 inhibitior + 0.5745 57.45%
OATP1B1 inhibitior + 0.8759 87.59%
OATP1B3 inhibitior + 0.8466 84.66%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9659 96.59%
P-glycoprotein inhibitior + 0.8573 85.73%
P-glycoprotein substrate + 0.5304 53.04%
CYP3A4 substrate + 0.6553 65.53%
CYP2C9 substrate - 0.5650 56.50%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.6562 65.62%
CYP2C9 inhibition - 0.6090 60.90%
CYP2C19 inhibition + 0.5909 59.09%
CYP2D6 inhibition - 0.9198 91.98%
CYP1A2 inhibition - 0.8425 84.25%
CYP2C8 inhibition + 0.7879 78.79%
CYP inhibitory promiscuity + 0.5996 59.96%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5127 51.27%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8838 88.38%
Skin irritation - 0.7332 73.32%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7592 75.92%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8363 83.63%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5813 58.13%
Acute Oral Toxicity (c) II 0.4130 41.30%
Estrogen receptor binding + 0.8273 82.73%
Androgen receptor binding + 0.7660 76.60%
Thyroid receptor binding + 0.6583 65.83%
Glucocorticoid receptor binding + 0.8299 82.99%
Aromatase binding + 0.6848 68.48%
PPAR gamma + 0.7002 70.02%
Honey bee toxicity - 0.7864 78.64%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9928 99.28%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.33% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.34% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.61% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.89% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.18% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.70% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.92% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.81% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.30% 92.62%
CHEMBL4208 P20618 Proteasome component C5 86.69% 90.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.36% 85.30%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.93% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.22% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.81% 92.29%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.57% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.54% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.38% 95.50%
CHEMBL2535 P11166 Glucose transporter 83.09% 98.75%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.34% 80.96%
CHEMBL1907 P15144 Aminopeptidase N 81.72% 93.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.45% 100.00%

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.
Micromelum minutum

Cross-Links

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PubChem 15779810
LOTUS LTS0007015
wikiData Q105346694