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12-(3,5-Dihydroxyphenyl)-2-[[2,6-dihydroxy-4-[5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-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 5cb5faa7-4b9b-4940-a281-2585c82723cf
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 12-(3,5-dihydroxyphenyl)-2-[[2,6-dihydroxy-4-[5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-69(42-25-50(91)29-51(92)26-42)76-60(99)34-61(100)78-73(54-30-52(93)32-58(97)71(54)66(80(64)82(76)78)38-5-17-46(87)18-6-38)68(40-9-21-48(89)22-10-40)75-56(95)27-43(28-57(75)96)70-65(37-3-15-45(86)16-4-37)81-67(39-7-19-47(88)20-8-39)72-55(31-53(94)33-59(72)98)74-79-63(35-62(101)77(70)83(79)81)102-84(74)41-11-23-49(90)24-12-41/h1-35,64-70,73-74,80-81,84-101H
InChI Key BREASIWVQKRBKT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C84H64O18
Molecular Weight 1361.40 g/mol
Exact Mass 1360.40926519 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 13.50
Atomic LogP (AlogP) 15.23
H-Bond Acceptor 18
H-Bond Donor 17
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-(3,5-Dihydroxyphenyl)-2-[[2,6-dihydroxy-4-[5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9827 98.27%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior - 0.5660 56.60%
OATP1B1 inhibitior + 0.7916 79.16%
OATP1B3 inhibitior - 0.3378 33.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7880 78.80%
P-glycoprotein inhibitior + 0.7228 72.28%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6254 62.54%
CYP2C9 substrate - 0.7778 77.78%
CYP2D6 substrate + 0.4927 49.27%
CYP3A4 inhibition + 0.5280 52.80%
CYP2C9 inhibition + 0.8315 83.15%
CYP2C19 inhibition + 0.8416 84.16%
CYP2D6 inhibition - 0.8469 84.69%
CYP1A2 inhibition + 0.8607 86.07%
CYP2C8 inhibition + 0.7030 70.30%
CYP inhibitory promiscuity + 0.9212 92.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4584 45.84%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8826 88.26%
Skin irritation + 0.5289 52.89%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8526 85.26%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8034 80.34%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6019 60.19%
Acute Oral Toxicity (c) III 0.4139 41.39%
Estrogen receptor binding + 0.7374 73.74%
Androgen receptor binding + 0.7891 78.91%
Thyroid receptor binding + 0.6143 61.43%
Glucocorticoid receptor binding + 0.5589 55.89%
Aromatase binding + 0.5460 54.60%
PPAR gamma + 0.7125 71.25%
Honey bee toxicity - 0.6447 64.47%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9646 96.46%

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 97.86% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.77% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.87% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.69% 93.40%
CHEMBL2581 P07339 Cathepsin D 90.12% 98.95%
CHEMBL301 P24941 Cyclin-dependent kinase 2 89.95% 91.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.66% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.62% 97.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.58% 100.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.74% 89.44%
CHEMBL308 P06493 Cyclin-dependent kinase 1 86.07% 91.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.98% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 84.63% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.23% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.70% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.61% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.11% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.94% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.83% 95.56%

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.
Vatica rassak

Cross-Links

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PubChem 163016665
LOTUS LTS0096775
wikiData Q104944747