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[5-(3,5-Dihydroxyphenyl)-10,13,21,23-tetrahydroxy-6,17,25-tris(4-hydroxyphenyl)-7,16-dioxaheptacyclo[13.10.2.03,11.04,8.012,26.018,27.019,24]heptacosa-3(11),4(8),9,12(26),13,15(27),19(24),20,22-nonaen-2-yl]-(4-hydroxyphenyl)methanone

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 5b5c05f3-a762-4c86-844b-313b4b2e97b4
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name [5-(3,5-dihydroxyphenyl)-10,13,21,23-tetrahydroxy-6,17,25-tris(4-hydroxyphenyl)-7,16-dioxaheptacyclo[13.10.2.03,11.04,8.012,26.018,27.019,24]heptacosa-3(11),4(8),9,12(26),13,15(27),19(24),20,22-nonaen-2-yl]-(4-hydroxyphenyl)methanone
SMILES (Canonical) C1=CC(=CC=C1C2C3C(C4=C(C(=CC5=C4C(C(O5)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O)C8=C3C9=C(C=C8O)OC(C9C1=C2C(=CC(=C1)O)O)C1=CC=C(C=C1)O)C(=O)C1=CC=C(C=C1)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2C3C(C4=C(C(=CC5=C4C(C(O5)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O)C8=C3C9=C(C=C8O)OC(C9C1=C2C(=CC(=C1)O)O)C1=CC=C(C=C1)O)C(=O)C1=CC=C(C=C1)O)O
InChI InChI=1S/C56H40O13/c57-29-9-1-24(2-10-29)42-44-36(20-35(63)21-37(44)64)45-49-41(69-56(45)27-7-15-32(60)16-8-27)23-38(65)46-47-39(66)22-40-48(52(47)53(50(42)51(46)49)54(67)25-3-11-30(58)12-4-25)43(28-17-33(61)19-34(62)18-28)55(68-40)26-5-13-31(59)14-6-26/h1-23,42-43,45,50,53,55-66H
InChI Key OLKKAWLGARQVOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H40O13
Molecular Weight 920.90 g/mol
Exact Mass 920.24689133 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 10.15
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(3,5-Dihydroxyphenyl)-10,13,21,23-tetrahydroxy-6,17,25-tris(4-hydroxyphenyl)-7,16-dioxaheptacyclo[13.10.2.03,11.04,8.012,26.018,27.019,24]heptacosa-3(11),4(8),9,12(26),13,15(27),19(24),20,22-nonaen-2-yl]-(4-hydroxyphenyl)methanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.8968 89.68%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7367 73.67%
OATP2B1 inhibitior + 0.5757 57.57%
OATP1B1 inhibitior + 0.8070 80.70%
OATP1B3 inhibitior - 0.3593 35.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8735 87.35%
P-glycoprotein inhibitior + 0.7286 72.86%
P-glycoprotein substrate - 0.6242 62.42%
CYP3A4 substrate + 0.6287 62.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6891 68.91%
CYP3A4 inhibition + 0.7702 77.02%
CYP2C9 inhibition + 0.8609 86.09%
CYP2C19 inhibition + 0.8325 83.25%
CYP2D6 inhibition - 0.8487 84.87%
CYP1A2 inhibition + 0.8254 82.54%
CYP2C8 inhibition + 0.8562 85.62%
CYP inhibitory promiscuity + 0.8497 84.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5224 52.24%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8364 83.64%
Skin irritation + 0.5412 54.12%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7845 78.45%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.7991 79.91%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6962 69.62%
Acute Oral Toxicity (c) II 0.4058 40.58%
Estrogen receptor binding + 0.7981 79.81%
Androgen receptor binding + 0.7887 78.87%
Thyroid receptor binding + 0.6162 61.62%
Glucocorticoid receptor binding + 0.5706 57.06%
Aromatase binding - 0.6038 60.38%
PPAR gamma + 0.7104 71.04%
Honey bee toxicity - 0.8120 81.20%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9673 96.73%

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 99.19% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.84% 89.00%
CHEMBL3194 P02766 Transthyretin 91.58% 90.71%
CHEMBL4208 P20618 Proteasome component C5 89.76% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.40% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.19% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.70% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.40% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.06% 93.40%
CHEMBL2535 P11166 Glucose transporter 82.05% 98.75%
CHEMBL4530 P00488 Coagulation factor XIII 80.67% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.28% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 80.27% 91.49%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.22% 97.33%

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.
Upuna borneensis

Cross-Links

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PubChem 74835212
LOTUS LTS0169998
wikiData Q105194006