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2,10-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-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 8b23e130-7de9-4559-b46c-ae6da59e417d
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 2,10-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one
SMILES (Canonical) C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=C(C=CC(=C34)O)C5C(C(OC6=C5C(=CC7=C6C(CC(=O)O7)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=C(C=CC(=C34)O)C5C(C(OC6=C5C(=CC7=C6C(CC(=O)O7)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C54H44O20/c55-26-6-1-19(11-31(26)60)24-16-40(67)71-39-18-36(65)45-42(48(69)51(74-54(45)41(24)39)21-3-8-28(57)33(62)13-21)23-5-10-30(59)44-46(49(70)52(73-53(23)44)22-4-9-29(58)34(63)14-22)43-35(64)17-38-25(47(43)68)15-37(66)50(72-38)20-2-7-27(56)32(61)12-20/h1-14,17-18,24,37,42,46,48-52,55-66,68-70H,15-16H2
InChI Key LWBKRPLLBBALDD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H44O20
Molecular Weight 1012.90 g/mol
Exact Mass 1012.24259379 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.88
H-Bond Acceptor 20
H-Bond Donor 15
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,10-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8548 85.48%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5595 55.95%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8970 89.70%
OATP1B3 inhibitior - 0.3362 33.62%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8578 85.78%
P-glycoprotein inhibitior + 0.7230 72.30%
P-glycoprotein substrate - 0.5976 59.76%
CYP3A4 substrate + 0.6682 66.82%
CYP2C9 substrate + 0.5928 59.28%
CYP2D6 substrate - 0.7026 70.26%
CYP3A4 inhibition - 0.8276 82.76%
CYP2C9 inhibition - 0.9538 95.38%
CYP2C19 inhibition - 0.9609 96.09%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.9573 95.73%
CYP2C8 inhibition + 0.7576 75.76%
CYP inhibitory promiscuity - 0.9595 95.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6694 66.94%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.8950 89.50%
Skin irritation - 0.5947 59.47%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7933 79.33%
Micronuclear + 0.8759 87.59%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8014 80.14%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7517 75.17%
Acute Oral Toxicity (c) IV 0.4926 49.26%
Estrogen receptor binding + 0.7451 74.51%
Androgen receptor binding + 0.7797 77.97%
Thyroid receptor binding + 0.5459 54.59%
Glucocorticoid receptor binding - 0.5061 50.61%
Aromatase binding + 0.5269 52.69%
PPAR gamma + 0.7194 71.94%
Honey bee toxicity - 0.7544 75.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8410 84.10%

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 99.85% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.74% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.07% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.90% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.61% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.59% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.12% 85.14%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.61% 96.37%
CHEMBL1951 P21397 Monoamine oxidase A 86.33% 91.49%
CHEMBL2535 P11166 Glucose transporter 86.24% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 84.92% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.98% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.67% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.02% 86.33%

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.
Kandelia candel

Cross-Links

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PubChem 163016577
LOTUS LTS0226304
wikiData Q105158192