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methyl 2-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-chromen-4-yl]acetate

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 935a29a5-8819-4109-a167-33c8c009612c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name methyl 2-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-chromen-4-yl]acetate
SMILES (Canonical) COC(=O)CC1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC=C(C=C8)O)O)O)C9=CC=C(C=C9)O)O)O)O)C1=CC=C(C=C1)O)O
SMILES (Isomeric) COC(=O)CC1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC=C(C=C8)O)O)O)C9=CC=C(C=C9)O)O)O)O)C1=CC=C(C=C1)O)O
InChI InChI=1S/C48H40O17/c1-61-33(57)16-26-34-28(54)17-29(55)36(45(34)62-43(41(26)58)19-2-8-22(49)9-3-19)39-37-30(56)18-32-38(46(37)63-44(42(39)59)20-4-10-23(50)11-5-20)40-35-27(53)14-25(52)15-31(35)64-48(65-32,47(40)60)21-6-12-24(51)13-7-21/h2-15,17-18,26,39-44,47,49-56,58-60H,16H2,1H3
InChI Key IOFWUQDMMUNONY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H40O17
Molecular Weight 888.80 g/mol
Exact Mass 888.22654980 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-3,4-dihydro-2H-chromen-4-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7758 77.58%
Caco-2 - 0.8812 88.12%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6315 63.15%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.7959 79.59%
OATP1B3 inhibitior + 0.8601 86.01%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9825 98.25%
P-glycoprotein inhibitior + 0.7200 72.00%
P-glycoprotein substrate + 0.5471 54.71%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.7645 76.45%
CYP3A4 inhibition - 0.7737 77.37%
CYP2C9 inhibition - 0.6246 62.46%
CYP2C19 inhibition - 0.6407 64.07%
CYP2D6 inhibition - 0.8359 83.59%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition + 0.8179 81.79%
CYP inhibitory promiscuity - 0.6213 62.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5875 58.75%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.7204 72.04%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8711 87.11%
Micronuclear + 0.6218 62.18%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5587 55.87%
Acute Oral Toxicity (c) III 0.5418 54.18%
Estrogen receptor binding + 0.8226 82.26%
Androgen receptor binding + 0.7981 79.81%
Thyroid receptor binding + 0.5969 59.69%
Glucocorticoid receptor binding + 0.6670 66.70%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7582 75.82%
Honey bee toxicity - 0.6927 69.27%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8941 89.41%

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 99.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.45% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.45% 99.17%
CHEMBL4208 P20618 Proteasome component C5 90.06% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.20% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.52% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.01% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.31% 91.07%
CHEMBL2535 P11166 Glucose transporter 85.23% 98.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.27% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.29% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.02% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.08% 89.67%
CHEMBL233 P35372 Mu opioid receptor 80.34% 97.93%
CHEMBL3401 O75469 Pregnane X receptor 80.13% 94.73%

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.
Selliguea feei

Cross-Links

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PubChem 85106070
LOTUS LTS0235157
wikiData Q105116629