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Phellinstatin

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 d20f8d9b-ada5-4078-bebb-adfb861792e0
Taxonomy Benzenoids > Phenols > Benzenediols > Catechols
IUPAC Name (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one
SMILES (Canonical) C1=CC(=C(C=C1C=CC2=CC(=C(C(=O)O2)C3=CC(=C(C=C3C=CC4=CC5=C(C(C(O5)C6=CC(=C(C=C6)O)O)C7=CC(=CC(=O)O7)O)C(=O)O4)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1/C=C/C2=CC(=C(C(=O)O2)C3=CC(=C(C=C3/C=C/C4=CC5=C([C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)C7=CC(=CC(=O)O7)O)C(=O)O4)O)O)O)O)O
InChI InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H/b5-1+,6-3+/t35-,37+/m0/s1
InChI Key KAEWYNFUJFCGQA-UPSVAIHWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H26O15
Molecular Weight 734.60 g/mol
Exact Mass 734.12717012 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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DTXSID001045720
RefChem:172546
DTXCID801527647
(2S,3S)-2-(3,4-dihydroxyphenyl)-6-((E)-2-(2-(6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxy-2-oxopyran-3-yl)-4,5-dihydroxyphenyl)ethenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro(3,2-c)pyran-4-one
CHEMBL1682259
SCHEMBL29993352
CHEBI:216099
BDBM50338300
Q15634150
(2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrouro[3,2-c]pyran-4-one

2D Structure

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2D Structure of Phellinstatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9508 95.08%
Caco-2 - 0.8801 88.01%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7636 76.36%
OATP2B1 inhibitior + 0.5798 57.98%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior + 0.9693 96.93%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6838 68.38%
P-glycoprotein inhibitior + 0.7316 73.16%
P-glycoprotein substrate - 0.6515 65.15%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate + 0.6012 60.12%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition - 0.6460 64.60%
CYP2C9 inhibition + 0.8875 88.75%
CYP2C19 inhibition + 0.6087 60.87%
CYP2D6 inhibition - 0.9088 90.88%
CYP1A2 inhibition - 0.6430 64.30%
CYP2C8 inhibition + 0.8310 83.10%
CYP inhibitory promiscuity - 0.7003 70.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4552 45.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8771 87.71%
Skin irritation - 0.5388 53.88%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7075 70.75%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7699 76.99%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5661 56.61%
Acute Oral Toxicity (c) II 0.6248 62.48%
Estrogen receptor binding + 0.7310 73.10%
Androgen receptor binding + 0.8629 86.29%
Thyroid receptor binding + 0.5712 57.12%
Glucocorticoid receptor binding + 0.5752 57.52%
Aromatase binding - 0.5148 51.48%
PPAR gamma + 0.7364 73.64%
Honey bee toxicity - 0.7560 75.60%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9895 98.95%

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 99.70% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.31% 91.49%
CHEMBL3194 P02766 Transthyretin 98.02% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.30% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.10% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.79% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL242 Q92731 Estrogen receptor beta 91.04% 98.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.54% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.19% 99.23%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 87.89% 83.65%
CHEMBL1929 P47989 Xanthine dehydrogenase 87.80% 96.12%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.46% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 85.26% 94.73%
CHEMBL240 Q12809 HERG 85.21% 89.76%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.08% 95.78%
CHEMBL4040 P28482 MAP kinase ERK2 84.48% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.46% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.96% 83.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.53% 85.11%
CHEMBL4208 P20618 Proteasome component C5 81.99% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.38% 96.00%
CHEMBL2581 P07339 Cathepsin D 81.09% 98.95%

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.
Commiphora wightii
Tanacetum parthenium

Cross-Links

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PubChem 54728876
NPASS NPC270268
ChEMBL CHEMBL1682259
LOTUS LTS0025549
wikiData Q15634150