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(1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

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 29ec4bfb-6130-418a-a936-26d46b15b02f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILES (Canonical) CC(=CCCC(=CCC12CC3CC4C(C(CC4(C1=O)C(=O)C(C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)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=O)(C[C@H](C4(C)C)C(C)(C)O)C(=O)[C@@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C)C
InChI InChI=1S/C38H50O5/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-33(4,5)28(35(8,9)43)22-37(27,30(36)40)32(42)38(31(36)41,34(26,6)7)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3/b24-18+/t26-,27+,28-,36-,37+,38-/m1/s1
InChI Key XKASFCBPTKHKLP-MAPBXHLZSA-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) 88.50 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.52
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,5S,7R,9S,11R)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 - 0.7566 75.66%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7888 78.88%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8883 88.83%
OATP1B3 inhibitior + 0.8023 80.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.8304 83.04%
P-glycoprotein substrate + 0.5859 58.59%
CYP3A4 substrate + 0.6636 66.36%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.7887 78.87%
CYP3A4 inhibition - 0.7316 73.16%
CYP2C9 inhibition - 0.5447 54.47%
CYP2C19 inhibition - 0.7869 78.69%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.6987 69.87%
CYP2C8 inhibition + 0.5685 56.85%
CYP inhibitory promiscuity - 0.7571 75.71%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6382 63.82%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.5603 56.03%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7982 79.82%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5200 52.00%
skin sensitisation - 0.6415 64.15%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5611 56.11%
Acute Oral Toxicity (c) I 0.4081 40.81%
Estrogen receptor binding + 0.7107 71.07%
Androgen receptor binding + 0.6813 68.13%
Thyroid receptor binding + 0.6597 65.97%
Glucocorticoid receptor binding + 0.7725 77.25%
Aromatase binding + 0.7301 73.01%
PPAR gamma + 0.7309 73.09%
Honey bee toxicity - 0.7512 75.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
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 96.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.50% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.94% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.43% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.07% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.95% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.92% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.36% 94.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.33% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.61% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 88.44% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 87.36% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.80% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.96% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.58% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.04% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.11% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.73% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.35% 97.14%
CHEMBL5028 O14672 ADAM10 80.16% 97.50%
CHEMBL2535 P11166 Glucose transporter 80.12% 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.
Hypericum sampsonii

Cross-Links

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PubChem 100928119
LOTUS LTS0247751
wikiData Q105329377