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Miyabenol B

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 d47951ee-6762-4b34-aafa-1d12155c94b8
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (4R,11R,19R)-4-(3,5-dihydroxyphenyl)-5,11,19,26-tetrakis(4-hydroxyphenyl)-6,10,18,25-tetraoxaoctacyclo[19.5.2.12,9.113,17.03,7.024,27.012,30.020,29]triaconta-2,7,9(30),13(29),14,16,21(28),22,24(27)-nonaene-15,22-diol
SMILES (Canonical) C1=CC(=CC=C1C2C(C3=C4C5C(OC6=C5C=C(C7C(OC8=CC(=CC(=C78)C9C4=C(C=C3O2)OC9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1[C@H]2C3C4=CC5=C(C=C4O)OC(C5C6=C7[C@H](C(OC7=CC8=C6C([C@@H](O8)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)O
InChI InChI=1S/C56H40O12/c57-30-9-1-25(2-10-30)53-45(29-17-34(61)19-35(62)18-29)50-43(67-53)24-44-51-49(56(68-44)28-7-15-33(60)16-8-28)39-20-36(63)21-42-46(39)47(54(66-42)26-3-11-31(58)12-4-26)37-22-38-41(23-40(37)64)65-55(48(38)52(50)51)27-5-13-32(59)14-6-27/h1-24,45,47-49,53-64H/t45-,47?,48?,49?,53?,54+,55?,56+/m1/s1
InChI Key DMCGZENEXZAERS-ZWAOOWJLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H40O12
Molecular Weight 904.90 g/mol
Exact Mass 904.25197671 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 10.71
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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NSC634722
NSC-634722

2D Structure

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2D Structure of Miyabenol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9810 98.10%
Caco-2 - 0.8730 87.30%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6767 67.67%
OATP2B1 inhibitior - 0.8450 84.50%
OATP1B1 inhibitior + 0.7775 77.75%
OATP1B3 inhibitior - 0.3173 31.73%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9042 90.42%
P-glycoprotein inhibitior + 0.7398 73.98%
P-glycoprotein substrate - 0.8347 83.47%
CYP3A4 substrate + 0.5508 55.08%
CYP2C9 substrate - 0.7778 77.78%
CYP2D6 substrate + 0.4927 49.27%
CYP3A4 inhibition + 0.5462 54.62%
CYP2C9 inhibition + 0.9248 92.48%
CYP2C19 inhibition + 0.8391 83.91%
CYP2D6 inhibition - 0.8110 81.10%
CYP1A2 inhibition + 0.9059 90.59%
CYP2C8 inhibition + 0.6617 66.17%
CYP inhibitory promiscuity + 0.9234 92.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4300 43.00%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8264 82.64%
Skin irritation + 0.5375 53.75%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8644 86.44%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7878 78.78%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.5576 55.76%
Acute Oral Toxicity (c) III 0.4540 45.40%
Estrogen receptor binding + 0.7830 78.30%
Androgen receptor binding + 0.7929 79.29%
Thyroid receptor binding + 0.6516 65.16%
Glucocorticoid receptor binding + 0.6100 61.00%
Aromatase binding - 0.5111 51.11%
PPAR gamma + 0.7358 73.58%
Honey bee toxicity - 0.7978 79.78%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9499 94.99%

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 97.79% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.01% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.43% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.78% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 85.82% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.51% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.39% 95.56%
CHEMBL4208 P20618 Proteasome component C5 82.15% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.43% 100.00%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 80.00% 96.42%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Carex fedia

Cross-Links

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PubChem 11969911
LOTUS LTS0238768
wikiData Q104985022