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(1R,3S,7S,9S,11R,13S)-11-benzoyl-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-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 ad73d1cc-d2dc-4f20-9eb3-ad934f07a28b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (1R,3S,7S,9S,11R,13S)-11-benzoyl-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione
SMILES (Canonical) CC(=CCCC(=CCC12CC3CC4C(OOC(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](OOC4(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/C38H50O7/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-35(8,9)45-44-28(34(6,7)43)22-37(27,30(36)40)32(42)38(31(36)41,33(26,4)5)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-/m0/s1
InChI Key DCSFMYBSUBGTPD-ZITJWFOBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H50O7
Molecular Weight 618.80 g/mol
Exact Mass 618.35565393 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.97
H-Bond Acceptor 7
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 (1R,3S,7S,9S,11R,13S)-11-benzoyl-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.7669 76.69%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6715 67.15%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.8709 87.09%
OATP1B3 inhibitior + 0.8096 80.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6564 65.64%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.8687 86.87%
P-glycoprotein substrate + 0.5853 58.53%
CYP3A4 substrate + 0.6793 67.93%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7865 78.65%
CYP3A4 inhibition + 0.5676 56.76%
CYP2C9 inhibition - 0.7677 76.77%
CYP2C19 inhibition - 0.8146 81.46%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.6206 62.06%
CYP2C8 inhibition + 0.6466 64.66%
CYP inhibitory promiscuity - 0.8988 89.88%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6266 62.66%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.6285 62.85%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7018 70.18%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7444 74.44%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5997 59.97%
Acute Oral Toxicity (c) III 0.4990 49.90%
Estrogen receptor binding + 0.7265 72.65%
Androgen receptor binding + 0.6972 69.72%
Thyroid receptor binding + 0.6501 65.01%
Glucocorticoid receptor binding + 0.8079 80.79%
Aromatase binding + 0.7203 72.03%
PPAR gamma + 0.7226 72.26%
Honey bee toxicity - 0.7893 78.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9959 99.59%

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 98.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.04% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.98% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 94.00% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.31% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.65% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.47% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.20% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.12% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.32% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.23% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.74% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.35% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.81% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.59% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.46% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.31% 90.17%
CHEMBL5028 O14672 ADAM10 80.85% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.41% 93.00%

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 erectum

Cross-Links

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PubChem 163188825
LOTUS LTS0272183
wikiData Q104975855