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4-[3-[6-(2,6-Dihydroxy-4-methylphenyl)-4-methylhex-4-enyl]-5-(2-methylprop-1-enyl)furan-2-yl]-5-hydroxy-3-methyl-6-(3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)cyclohexa-3,5-diene-1,2-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 2c86ba72-b50a-4b76-b830-bd1f8b1a076f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 4-[3-[6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-enyl]-5-(2-methylprop-1-enyl)furan-2-yl]-5-hydroxy-3-methyl-6-(3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)cyclohexa-3,5-diene-1,2-dione
SMILES (Canonical) CC1=CC(=C(C(=C1)O)CC=C(C)CCCC2=C(OC(=C2)C=C(C)C)C3=C(C(=O)C(=O)C(=C3O)CC=C(C)CCC=C(C)CC(=O)C=C(C)C)C)O
SMILES (Isomeric) CC1=CC(=C(C(=C1)O)CC=C(C)CCCC2=C(OC(=C2)C=C(C)C)C3=C(C(=O)C(=O)C(=C3O)CC=C(C)CCC=C(C)CC(=O)C=C(C)C)C)O
InChI InChI=1S/C44H54O7/c1-26(2)20-34(45)22-30(7)14-10-12-28(5)17-19-37-42(49)40(32(9)41(48)43(37)50)44-33(25-35(51-44)21-27(3)4)15-11-13-29(6)16-18-36-38(46)23-31(8)24-39(36)47/h14,16-17,20-21,23-25,46-47,49H,10-13,15,18-19,22H2,1-9H3
InChI Key QRAUMDFIEAUWJF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H54O7
Molecular Weight 694.90 g/mol
Exact Mass 694.38695406 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 10.50
Atomic LogP (AlogP) 10.66
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[3-[6-(2,6-Dihydroxy-4-methylphenyl)-4-methylhex-4-enyl]-5-(2-methylprop-1-enyl)furan-2-yl]-5-hydroxy-3-methyl-6-(3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)cyclohexa-3,5-diene-1,2-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.8235 82.35%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7875 78.75%
OATP2B1 inhibitior + 0.7134 71.34%
OATP1B1 inhibitior + 0.8632 86.32%
OATP1B3 inhibitior + 0.8637 86.37%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8064 80.64%
BSEP inhibitior + 0.9757 97.57%
P-glycoprotein inhibitior + 0.8181 81.81%
P-glycoprotein substrate + 0.5720 57.20%
CYP3A4 substrate + 0.6705 67.05%
CYP2C9 substrate - 0.5972 59.72%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition + 0.6866 68.66%
CYP2C9 inhibition + 0.5154 51.54%
CYP2C19 inhibition + 0.5335 53.35%
CYP2D6 inhibition - 0.8555 85.55%
CYP1A2 inhibition + 0.6707 67.07%
CYP2C8 inhibition + 0.6718 67.18%
CYP inhibitory promiscuity + 0.6713 67.13%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9128 91.28%
Carcinogenicity (trinary) Non-required 0.6677 66.77%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7299 72.99%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7779 77.79%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6563 65.63%
Acute Oral Toxicity (c) III 0.3938 39.38%
Estrogen receptor binding + 0.7990 79.90%
Androgen receptor binding + 0.8017 80.17%
Thyroid receptor binding + 0.5832 58.32%
Glucocorticoid receptor binding + 0.7727 77.27%
Aromatase binding + 0.5905 59.05%
PPAR gamma + 0.6859 68.59%
Honey bee toxicity - 0.7785 77.85%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 99.41% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 98.62% 94.73%
CHEMBL2581 P07339 Cathepsin D 96.71% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.09% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.01% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.72% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.48% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.96% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.61% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.36% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.71% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.55% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.48% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.48% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.81% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.57% 92.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.27% 94.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.19% 95.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.15% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.75% 91.19%

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.
There are no matching plants.

Cross-Links

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PubChem 73017709
LOTUS LTS0152156
wikiData Q104196114