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Plastochromanol 8

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 246af7a4-8016-4667-b380-efe80297163e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols
IUPAC Name (2R)-2,7,8-trimethyl-2-[(3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaenyl]-3,4-dihydrochromen-6-ol
SMILES (Canonical) CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
SMILES (Isomeric) CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1
InChI Key PTMZTTPJFDLIOR-HCCCIJMNSA-N
Popularity 290 references in papers

Physical and Chemical Properties

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Molecular Formula C53H82O2
Molecular Weight 751.20 g/mol
Exact Mass 750.63148185 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 18.20
Atomic LogP (AlogP) 16.92
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 24

Synonyms

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4382-43-8
Plastochromanol-8
(R)-2,7,8-Trimethyl-2-((3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl)chroman-6-ol
(2R)-2,7,8-trimethyl-2-[(3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaenyl]-3,4-dihydrochromen-6-ol
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12,16,20,24,28,32-octamethyl-3,7,11,15,19,23,27,31-tritriacontaoctaenyl)-, [r-(all-E)]-
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12,16,20,24,28,32-octamethyl-3,7,11,15,19,23,27,31-tritriacontaoctaenyl)-, (R-(all-E))-
PTMZTTPJFDLIOR-HCCCIJMNSA-N
DTXSID401019983
LMPR02020068
6-Chromanol, 2,7,8-trimethyl-2-(4,8,12,16,20,24,28,32-octamethyl-3,7,11,15,19,23,27,31-tritriacontaoctaenyl)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Plastochromanol 8

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 - 0.8156 81.56%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6797 67.97%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9787 97.87%
P-glycoprotein inhibitior + 0.7843 78.43%
P-glycoprotein substrate - 0.7958 79.58%
CYP3A4 substrate + 0.6183 61.83%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.6009 60.09%
CYP2C9 inhibition - 0.8057 80.57%
CYP2C19 inhibition - 0.5186 51.86%
CYP2D6 inhibition - 0.8749 87.49%
CYP1A2 inhibition - 0.5797 57.97%
CYP2C8 inhibition - 0.5835 58.35%
CYP inhibitory promiscuity + 0.5983 59.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7218 72.18%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.6906 69.06%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8161 81.61%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.6207 62.07%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7828 78.28%
Acute Oral Toxicity (c) III 0.7055 70.55%
Estrogen receptor binding + 0.8083 80.83%
Androgen receptor binding + 0.6192 61.92%
Thyroid receptor binding - 0.5392 53.92%
Glucocorticoid receptor binding + 0.7271 72.71%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6722 67.22%
Honey bee toxicity - 0.8682 86.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9900 99.00%

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 98.91% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.19% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.62% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.80% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.91% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.91% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.79% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.61% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.60% 95.56%
CHEMBL233 P35372 Mu opioid receptor 81.72% 97.93%
CHEMBL1937 Q92769 Histone deacetylase 2 81.43% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.26% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.75% 90.71%

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.
Dioscorea alata

Cross-Links

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PubChem 6438333
LOTUS LTS0047167
wikiData Q15632864