4,5,9,9,12,12,16,22,23-Nonamethyl-11,13,27-trioxaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacos-20-en-26-one

Details

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Internal ID d143f62a-a329-451a-80a3-5ddfde16bed9
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 4,5,9,9,12,12,16,22,23-nonamethyl-11,13,27-trioxaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacos-20-en-26-one
SMILES (Canonical) CC1CCC23CCC4(C(=C2C1(OC3=O)C)CCC5C4(CCC6C5(CC7C(C6(C)C)OC(O7)(C)C)C)C)C
SMILES (Isomeric) CC1CCC23CCC4(C(=C2C1(OC3=O)C)CCC5C4(CCC6C5(CC7C(C6(C)C)OC(O7)(C)C)C)C)C
InChI InChI=1S/C33H50O4/c1-19-12-15-33-17-16-30(7)20(24(33)32(19,9)37-26(33)34)10-11-23-29(6)18-21-25(36-28(4,5)35-21)27(2,3)22(29)13-14-31(23,30)8/h19,21-23,25H,10-18H2,1-9H3
InChI Key PBMPADBLIVUKNI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50O4
Molecular Weight 510.70 g/mol
Exact Mass 510.37091007 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 7.10
Atomic LogP (AlogP) 7.60
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,5,9,9,12,12,16,22,23-Nonamethyl-11,13,27-trioxaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacos-20-en-26-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 - 0.5635 56.35%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7416 74.16%
OATP2B1 inhibitior - 0.7196 71.96%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9626 96.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.7705 77.05%
P-glycoprotein inhibitior + 0.6346 63.46%
P-glycoprotein substrate - 0.6396 63.96%
CYP3A4 substrate + 0.6836 68.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8278 82.78%
CYP3A4 inhibition - 0.7880 78.80%
CYP2C9 inhibition - 0.8878 88.78%
CYP2C19 inhibition - 0.8195 81.95%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition - 0.6302 63.02%
CYP2C8 inhibition + 0.5241 52.41%
CYP inhibitory promiscuity - 0.8742 87.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4984 49.84%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8929 89.29%
Skin irritation - 0.5238 52.38%
Skin corrosion - 0.9126 91.26%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5264 52.64%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7437 74.37%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7699 76.99%
Acute Oral Toxicity (c) III 0.5864 58.64%
Estrogen receptor binding + 0.6961 69.61%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.6744 67.44%
Glucocorticoid receptor binding + 0.7655 76.55%
Aromatase binding + 0.7054 70.54%
PPAR gamma + 0.6295 62.95%
Honey bee toxicity - 0.7428 74.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9951 99.51%

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 93.68% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.95% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.29% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.29% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.28% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.20% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.18% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 87.43% 91.49%
CHEMBL1871 P10275 Androgen Receptor 84.71% 96.43%
CHEMBL2581 P07339 Cathepsin D 84.52% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.69% 85.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.20% 99.23%
CHEMBL259 P32245 Melanocortin receptor 4 82.52% 95.38%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.92% 95.27%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.63% 95.50%

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.
Photinia serratifolia

Cross-Links

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PubChem 162901816
LOTUS LTS0175345
wikiData Q105205292