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(3R,7E,9R,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one

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 f91fa49e-4528-44be-8b65-68275064c925
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (3R,7E,9R,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one
SMILES (Canonical) CC1=CC(=CC(=C1OC)CC=C(C)CC(C=C(C)CCCC(C)C(=O)CC2C(O2)(C)C)O)OC
SMILES (Isomeric) CC1=CC(=CC(=C1OC)C/C=C(\C)/C[C@H](/C=C(\C)/CCC[C@@H](C)C(=O)C[C@H]2C(O2)(C)C)O)OC
InChI InChI=1S/C29H44O5/c1-19(10-9-11-21(3)26(31)18-27-29(5,6)34-27)14-24(30)15-20(2)12-13-23-17-25(32-7)16-22(4)28(23)33-8/h12,14,16-17,21,24,27,30H,9-11,13,15,18H2,1-8H3/b19-14+,20-12+/t21-,24+,27+/m1/s1
InChI Key KQKRQHLAQFACCF-VYICKJPESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O5
Molecular Weight 472.70 g/mol
Exact Mass 472.31887450 g/mol
Topological Polar Surface Area (TPSA) 68.30 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.14
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,7E,9R,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.5427 54.27%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8028 80.28%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9723 97.23%
P-glycoprotein inhibitior + 0.8050 80.50%
P-glycoprotein substrate + 0.5218 52.18%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.7140 71.40%
CYP3A4 inhibition + 0.5555 55.55%
CYP2C9 inhibition - 0.5779 57.79%
CYP2C19 inhibition + 0.6621 66.21%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition + 0.5458 54.58%
CYP2C8 inhibition + 0.5581 55.81%
CYP inhibitory promiscuity - 0.7063 70.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8293 82.93%
Carcinogenicity (trinary) Non-required 0.6859 68.59%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.6640 66.40%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8009 80.09%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.6633 66.33%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7806 78.06%
Acute Oral Toxicity (c) III 0.4752 47.52%
Estrogen receptor binding + 0.7324 73.24%
Androgen receptor binding + 0.6388 63.88%
Thyroid receptor binding + 0.6284 62.84%
Glucocorticoid receptor binding + 0.6460 64.60%
Aromatase binding + 0.5619 56.19%
PPAR gamma + 0.6900 69.00%
Honey bee toxicity - 0.8142 81.42%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9857 98.57%

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 99.01% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.46% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.38% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.60% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 92.30% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.04% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.50% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.13% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.96% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.84% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.68% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.45% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.76% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.13% 94.80%
CHEMBL2535 P11166 Glucose transporter 82.47% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.39% 93.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.17% 85.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.02% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.60% 95.50%
CHEMBL4581 P52732 Kinesin-like protein 1 81.45% 93.18%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.33% 97.28%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.23% 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.
There are no matching plants.

Cross-Links

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PubChem 163195240
LOTUS LTS0276432
wikiData Q105144598