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(1S,3S,7R,9R,11R)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-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 0448b102-dbc6-4f13-b97b-389a3dc4b7ff
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (1S,3S,7R,9R,11R)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione
SMILES (Canonical) CC(=CCCC(=CCC12CC3CC4C(OC1(C4(C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)CC=C(C)C)O)(C)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/C[C@]12C[C@H]3C[C@@H]4[C@](C1(OC4(C)C)O)(C(=O)[C@@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)CC=C(C)C)/C)C
InChI InChI=1S/C38H50O5/c1-24(2)14-13-15-26(5)19-20-35-23-28-22-29-34(8,9)43-38(35,42)36(29,21-18-25(3)4)32(41)37(31(35)40,33(28,6)7)30(39)27-16-11-10-12-17-27/h10-12,14,16-19,28-29,42H,13,15,20-23H2,1-9H3/b26-19+/t28-,29+,35-,36+,37-,38?/m1/s1
InChI Key PLIMGUODTPFUKP-YKIDTEAHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H50O5
Molecular Weight 586.80 g/mol
Exact Mass 586.36582469 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.98
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3S,7R,9R,11R)-1-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6,6,13,13-tetramethyl-3-(3-methylbut-2-enyl)-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 + 0.9904 99.04%
Caco-2 - 0.7486 74.86%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7574 75.74%
OATP2B1 inhibitior - 0.7085 70.85%
OATP1B1 inhibitior + 0.8750 87.50%
OATP1B3 inhibitior - 0.3320 33.20%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6032 60.32%
BSEP inhibitior + 0.9881 98.81%
P-glycoprotein inhibitior + 0.8434 84.34%
P-glycoprotein substrate - 0.5186 51.86%
CYP3A4 substrate + 0.6524 65.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8060 80.60%
CYP3A4 inhibition + 0.5202 52.02%
CYP2C9 inhibition + 0.5174 51.74%
CYP2C19 inhibition - 0.5958 59.58%
CYP2D6 inhibition - 0.9246 92.46%
CYP1A2 inhibition + 0.5829 58.29%
CYP2C8 inhibition + 0.6290 62.90%
CYP inhibitory promiscuity - 0.6899 68.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6081 60.81%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.5526 55.26%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6610 66.10%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6698 66.98%
skin sensitisation - 0.7362 73.62%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6691 66.91%
Acute Oral Toxicity (c) I 0.3594 35.94%
Estrogen receptor binding + 0.7046 70.46%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding + 0.6273 62.73%
Glucocorticoid receptor binding + 0.7357 73.57%
Aromatase binding + 0.7430 74.30%
PPAR gamma + 0.6882 68.82%
Honey bee toxicity - 0.7683 76.83%
Biodegradation - 0.8250 82.50%
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
CHEMBL221 P23219 Cyclooxygenase-1 97.33% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.71% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.76% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.71% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.88% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.83% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.63% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.91% 95.50%
CHEMBL2581 P07339 Cathepsin D 84.57% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.38% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.23% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 84.02% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.70% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.84% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.27% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.10% 82.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.07% 89.34%
CHEMBL4208 P20618 Proteasome component C5 80.39% 90.00%
CHEMBL5028 O14672 ADAM10 80.18% 97.50%

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 sampsonii

Cross-Links

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PubChem 102600704
LOTUS LTS0095440
wikiData Q105210950