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(8S,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8S,9S,16R)-4,6,9,12-tetrahydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol

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 83304114-638b-49c5-9ad7-9469392878cc
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (8S,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8S,9S,16R)-4,6,9,12-tetrahydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H42O14/c57-29-9-1-25(2-10-29)51-45-37(17-33(61)21-41(45)65)47-49-39(19-35(63)23-43(49)69-53(47)27-5-13-31(59)14-6-27)55(51,67)56(68)40-20-36(64)24-44-50(40)48(54(70-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)46(38)52(56)26-3-11-30(58)12-4-26/h1-24,47-48,51-54,57-68H/t47-,48?,51+,52+,53+,54+,55-,56-/m1/s1
InChI Key AETOAAQSGCSQKP-BQUPDVMWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H42O14
Molecular Weight 938.90 g/mol
Exact Mass 938.25745601 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 8.64
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8S,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8S,9S,16R)-4,6,9,12-tetrahydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9411 94.11%
Caco-2 - 0.8781 87.81%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5951 59.51%
OATP2B1 inhibitior + 0.5767 57.67%
OATP1B1 inhibitior + 0.7577 75.77%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9305 93.05%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate - 0.7835 78.35%
CYP3A4 substrate + 0.5708 57.08%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate + 0.3809 38.09%
CYP3A4 inhibition + 0.5712 57.12%
CYP2C9 inhibition - 0.5753 57.53%
CYP2C19 inhibition - 0.6144 61.44%
CYP2D6 inhibition - 0.8588 85.88%
CYP1A2 inhibition - 0.6468 64.68%
CYP2C8 inhibition + 0.7124 71.24%
CYP inhibitory promiscuity + 0.6834 68.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4414 44.14%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8455 84.55%
Skin irritation - 0.5736 57.36%
Skin corrosion - 0.8903 89.03%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8585 85.85%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7762 77.62%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.5810 58.10%
Acute Oral Toxicity (c) III 0.4208 42.08%
Estrogen receptor binding + 0.8184 81.84%
Androgen receptor binding + 0.7860 78.60%
Thyroid receptor binding + 0.6431 64.31%
Glucocorticoid receptor binding + 0.6065 60.65%
Aromatase binding + 0.5495 54.95%
PPAR gamma + 0.7434 74.34%
Honey bee toxicity - 0.8213 82.13%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9474 94.74%

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 98.71% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.56% 83.82%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.35% 99.15%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.54% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.05% 96.09%
CHEMBL4208 P20618 Proteasome component C5 86.69% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.65% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.04% 89.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 84.29% 91.23%
CHEMBL3194 P02766 Transthyretin 83.71% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.78% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.44% 85.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.79% 94.45%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.20% 92.67%

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.
Hopea malibato

Cross-Links

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PubChem 163190143
LOTUS LTS0276197
wikiData Q104910553