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3-[(Z)-heptadec-8-enyl]-2-[2-[(Z)-heptadec-8-enyl]-4,6-dihydroxyphenyl]-5-methoxycyclohexa-2,5-diene-1,4-dione

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 798a89bb-96d4-4be9-b80b-0f7f8951e307
Taxonomy Benzenoids > Phenols > Benzenediols > Resorcinols
IUPAC Name 3-[(Z)-heptadec-8-enyl]-2-[2-[(Z)-heptadec-8-enyl]-4,6-dihydroxyphenyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC1=C(C(=CC(=C1)O)O)C2=C(C(=O)C(=CC2=O)OC)CCCCCCCC=CCCCCCCCC
SMILES (Isomeric) CCCCCCCC/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)C2=C(C(=O)C(=CC2=O)OC)CCCCCCC/C=C\CCCCCCCC
InChI InChI=1S/C47H74O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-40(48)37-42(49)45(39)46-41(47(51)44(52-3)38-43(46)50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-38,48-49H,4-17,22-35H2,1-3H3/b20-18-,21-19-
InChI Key HTOHAUKEZUFFEN-AUYXYSRISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O5
Molecular Weight 719.10 g/mol
Exact Mass 718.55362546 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 17.10
Atomic LogP (AlogP) 13.76
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 32

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(Z)-heptadec-8-enyl]-2-[2-[(Z)-heptadec-8-enyl]-4,6-dihydroxyphenyl]-5-methoxycyclohexa-2,5-diene-1,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9815 98.15%
Caco-2 - 0.8036 80.36%
Blood Brain Barrier - 0.5851 58.51%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8560 85.60%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.8655 86.55%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8564 85.64%
BSEP inhibitior + 0.9679 96.79%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate - 0.6682 66.82%
CYP3A4 substrate + 0.5985 59.85%
CYP2C9 substrate - 0.7775 77.75%
CYP2D6 substrate - 0.8477 84.77%
CYP3A4 inhibition - 0.5343 53.43%
CYP2C9 inhibition - 0.5657 56.57%
CYP2C19 inhibition + 0.6469 64.69%
CYP2D6 inhibition - 0.7212 72.12%
CYP1A2 inhibition + 0.6464 64.64%
CYP2C8 inhibition + 0.7542 75.42%
CYP inhibitory promiscuity + 0.7213 72.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8566 85.66%
Carcinogenicity (trinary) Non-required 0.7236 72.36%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8503 85.03%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6447 64.47%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7549 75.49%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5925 59.25%
Acute Oral Toxicity (c) III 0.4475 44.75%
Estrogen receptor binding + 0.7848 78.48%
Androgen receptor binding + 0.8287 82.87%
Thyroid receptor binding - 0.6272 62.72%
Glucocorticoid receptor binding + 0.5893 58.93%
Aromatase binding - 0.5855 58.55%
PPAR gamma + 0.5352 53.52%
Honey bee toxicity - 0.8810 88.10%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7997 79.97%
Fish aquatic toxicity + 1.0000 100.00%

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 98.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.71% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.62% 99.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 96.26% 92.68%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.25% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 94.68% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.09% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.70% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.08% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.61% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.21% 94.45%
CHEMBL240 Q12809 HERG 87.94% 89.76%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.13% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 85.87% 97.00%
CHEMBL3401 O75469 Pregnane X receptor 85.22% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.06% 80.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.79% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.76% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.12% 97.21%
CHEMBL4208 P20618 Proteasome component C5 82.88% 90.00%
CHEMBL3891 P07384 Calpain 1 82.81% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.56% 96.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.55% 96.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.24% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.23% 99.23%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.09% 96.12%
CHEMBL1907 P15144 Aminopeptidase N 81.07% 93.31%
CHEMBL2535 P11166 Glucose transporter 80.71% 98.75%

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.
Ardisia gigantifolia

Cross-Links

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PubChem 44138866
LOTUS LTS0217390
wikiData Q105033540