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(2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-9-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-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 00ba4d7b-986c-4b31-9689-10578981c0f4
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-9-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H40O10/c1-19(2)21(11-12-39(3,4)47)15-28-37-33(30(45)18-31(48-37)27-10-9-24(41)17-29(27)44)35(46)34-32(22-13-25(42)16-26(43)14-22)36(49-38(28)34)20-5-7-23(40)8-6-20/h5-10,13-14,16-17,21,31-32,36,40-44,46-47H,1,11-12,15,18H2,2-4H3/t21?,31-,32-,36+/m0/s1
InChI Key MBBVSWDIGPICDG-CMDBODPZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H40O10
Molecular Weight 668.70 g/mol
Exact Mass 668.26214747 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.18
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-9-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9871 98.71%
Caco-2 - 0.8570 85.70%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7405 74.05%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.7746 77.46%
OATP1B3 inhibitior + 0.8964 89.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9857 98.57%
P-glycoprotein inhibitior + 0.8067 80.67%
P-glycoprotein substrate + 0.7003 70.03%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8198 81.98%
CYP3A4 inhibition + 0.5308 53.08%
CYP2C9 inhibition - 0.5891 58.91%
CYP2C19 inhibition - 0.6504 65.04%
CYP2D6 inhibition - 0.8787 87.87%
CYP1A2 inhibition - 0.5384 53.84%
CYP2C8 inhibition + 0.7252 72.52%
CYP inhibitory promiscuity + 0.5948 59.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5618 56.18%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8792 87.92%
Skin irritation - 0.6774 67.74%
Skin corrosion - 0.9150 91.50%
Ames mutagenesis + 0.5863 58.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8551 85.51%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.7982 79.82%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6646 66.46%
Acute Oral Toxicity (c) I 0.4660 46.60%
Estrogen receptor binding + 0.8288 82.88%
Androgen receptor binding + 0.7739 77.39%
Thyroid receptor binding + 0.5891 58.91%
Glucocorticoid receptor binding + 0.7546 75.46%
Aromatase binding + 0.5688 56.88%
PPAR gamma + 0.7240 72.40%
Honey bee toxicity - 0.6911 69.11%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9974 99.74%

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 99.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.64% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.42% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.18% 91.49%
CHEMBL233 P35372 Mu opioid receptor 93.72% 97.93%
CHEMBL236 P41143 Delta opioid receptor 92.60% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 92.41% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.12% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.48% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.80% 95.89%
CHEMBL240 Q12809 HERG 90.39% 89.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.41% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.64% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.18% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.62% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.10% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.46% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.27% 99.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.03% 96.37%
CHEMBL2535 P11166 Glucose transporter 82.86% 98.75%
CHEMBL2996 Q05655 Protein kinase C delta 81.96% 97.79%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.97% 85.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.90% 97.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.04% 90.71%

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.
Sophora alopecuroides

Cross-Links

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PubChem 122184218
LOTUS LTS0213025
wikiData Q105160647