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(1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-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 ba20e15c-bbb6-4455-b8a8-1a518e587342
Taxonomy Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
IUPAC Name (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2'-one
SMILES (Canonical) CC1C2=CCC3(C(C2C4C(C15CCC(=O)O5)O4)CCC3C(C)C6CC7(C(OC(O6)(O7)C8=CN=CC=C8)(C)C)C)C
SMILES (Isomeric) C[C@H]1C2=CC[C@]3([C@H]([C@@H]2[C@H]4[C@@H]([C@@]15CCC(=O)O5)O4)CC[C@@H]3[C@H](C)[C@H]6C[C@@]7(C(O[C@](O6)(O7)C8=CN=CC=C8)(C)C)C)C
InChI InChI=1S/C33H43NO6/c1-18(24-16-31(6)29(3,4)39-33(37-24,40-31)20-8-7-15-34-17-20)22-9-10-23-26-21(11-13-30(22,23)5)19(2)32(28-27(26)36-28)14-12-25(35)38-32/h7-8,11,15,17-19,22-24,26-28H,9-10,12-14,16H2,1-6H3/t18-,19-,22+,23-,24+,26+,27-,28-,30+,31+,32+,33-/m0/s1
InChI Key BJKGLGPBYJCOBX-LUEUTYDMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H43NO6
Molecular Weight 549.70 g/mol
Exact Mass 549.30903809 g/mol
Topological Polar Surface Area (TPSA) 79.40 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.67
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-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 + 0.9926 99.26%
Caco-2 - 0.7787 77.87%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7164 71.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9255 92.55%
P-glycoprotein inhibitior + 0.7721 77.21%
P-glycoprotein substrate + 0.6448 64.48%
CYP3A4 substrate + 0.6983 69.83%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8448 84.48%
CYP3A4 inhibition + 0.6776 67.76%
CYP2C9 inhibition - 0.7836 78.36%
CYP2C19 inhibition - 0.7133 71.33%
CYP2D6 inhibition - 0.8921 89.21%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7619 76.19%
CYP inhibitory promiscuity - 0.6064 60.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5006 50.06%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9312 93.12%
Skin irritation - 0.7244 72.44%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8054 80.54%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5121 51.21%
skin sensitisation - 0.7999 79.99%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7000 70.00%
Acute Oral Toxicity (c) III 0.4922 49.22%
Estrogen receptor binding + 0.7595 75.95%
Androgen receptor binding + 0.7484 74.84%
Thyroid receptor binding + 0.6308 63.08%
Glucocorticoid receptor binding + 0.7557 75.57%
Aromatase binding + 0.7095 70.95%
PPAR gamma + 0.6777 67.77%
Honey bee toxicity - 0.7565 75.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9888 98.88%

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
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 98.44% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.54% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.75% 97.25%
CHEMBL301 P24941 Cyclin-dependent kinase 2 93.06% 91.23%
CHEMBL2581 P07339 Cathepsin D 92.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.79% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.65% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 92.17% 97.79%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.68% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.26% 95.89%
CHEMBL3920 Q04759 Protein kinase C theta 89.55% 97.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.97% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.14% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.02% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.34% 94.45%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.23% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.81% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.47% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.52% 93.10%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.09% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.97% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.05% 95.56%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.91% 80.96%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.79% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.59% 93.56%

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.
Petunia integrifolia

Cross-Links

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PubChem 162907755
LOTUS LTS0051446
wikiData Q104937135