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(1R,4R,7S,9R,11R)-1-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-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 5f8aa574-6250-483d-a422-d1a531d6812f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (1R,4R,7S,9R,11R)-1-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione
SMILES (Canonical) CC(C)C=CCCC(=CCC12CC3CC4C(OC1(C4(C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C=CC(C)(C)O)O)(C)C)C
SMILES (Isomeric) CC(C)/C=C/CC/C(=C/C[C@]12C[C@H]3C[C@@H]4C(O[C@]1(C4(C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C=C/C(C)(C)O)O)(C)C)/C
InChI InChI=1S/C39H52O6/c1-25(2)15-13-14-16-26(3)19-20-36-24-28-23-29-35(8,9)45-39(36,44)37(29,22-21-33(4,5)43)32(42)38(31(36)41,34(28,6)7)30(40)27-17-11-10-12-18-27/h10-13,15,17-19,21-22,25,28-29,43-44H,14,16,20,23-24H2,1-9H3/b15-13+,22-21+,26-19+/t28-,29-,36-,37?,38+,39-/m1/s1
InChI Key VRQFNQKOVADTLH-NWOPUBSFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H52O6
Molecular Weight 616.80 g/mol
Exact Mass 616.37638937 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.20
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4R,7S,9R,11R)-1-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 - 0.7891 78.91%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7560 75.60%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.8488 84.88%
OATP1B3 inhibitior - 0.2393 23.93%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.9829 98.29%
P-glycoprotein inhibitior + 0.8022 80.22%
P-glycoprotein substrate + 0.6011 60.11%
CYP3A4 substrate + 0.6861 68.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8334 83.34%
CYP3A4 inhibition + 0.5375 53.75%
CYP2C9 inhibition - 0.5357 53.57%
CYP2C19 inhibition - 0.6628 66.28%
CYP2D6 inhibition - 0.9173 91.73%
CYP1A2 inhibition + 0.5554 55.54%
CYP2C8 inhibition + 0.6834 68.34%
CYP inhibitory promiscuity - 0.6255 62.55%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5719 57.19%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.5534 55.34%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6550 65.50%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.7218 72.18%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5890 58.90%
Acute Oral Toxicity (c) I 0.4987 49.87%
Estrogen receptor binding + 0.7300 73.00%
Androgen receptor binding + 0.7557 75.57%
Thyroid receptor binding + 0.6669 66.69%
Glucocorticoid receptor binding + 0.7603 76.03%
Aromatase binding + 0.6708 67.08%
PPAR gamma + 0.7123 71.23%
Honey bee toxicity - 0.7473 74.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.20% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.46% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.75% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.10% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.73% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 93.69% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.15% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.87% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.96% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.13% 93.00%
CHEMBL2581 P07339 Cathepsin D 90.97% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 90.31% 91.49%
CHEMBL2535 P11166 Glucose transporter 89.89% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.72% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.43% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.24% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.12% 99.23%
CHEMBL5028 O14672 ADAM10 85.11% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.43% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.04% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.02% 85.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.83% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.70% 94.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.36% 97.14%

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.
Hypericum henryi

Cross-Links

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PubChem 122178958
LOTUS LTS0074213
wikiData Q105291914