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Cespitolide

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 d299ff57-9f19-4ffc-9fce-ea33c5fd63fc
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILES (Canonical) CC(C)C=CC=C1C2CCC3(C(O3)CCC(=C)C2COC1=O)C
SMILES (Isomeric) CC(C)/C=C/C=C\1/[C@H]2CC[C@]3([C@@H](O3)CCC(=C)[C@@H]2COC1=O)C
InChI InChI=1S/C20H28O3/c1-13(2)6-5-7-16-15-10-11-20(4)18(23-20)9-8-14(3)17(15)12-22-19(16)21/h5-7,13,15,17-18H,3,8-12H2,1-2,4H3/b6-5+,16-7-/t15-,17+,18+,20+/m1/s1
InChI Key ZSANGTDQAZWEAX-LHOFPVFUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O3
Molecular Weight 316.40 g/mol
Exact Mass 316.20384475 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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(1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-((E)-4-methylpent-2-enylidene)-5,12-dioxatricyclo(8.4.0.04,6)tetradecan-13-one
(1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-((E)-pent-2-enylidene)-5,12-dioxatricyclo(8.4.0.04,6)tetradecan-13-one
(1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
(1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-[(E)-pent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
RefChem:124655
CHEMBL496048

2D Structure

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2D Structure of Cespitolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 + 0.7570 75.70%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7605 76.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8817 88.17%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6753 67.53%
P-glycoprotein inhibitior - 0.7287 72.87%
P-glycoprotein substrate - 0.7246 72.46%
CYP3A4 substrate + 0.6182 61.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.8018 80.18%
CYP2C9 inhibition - 0.8034 80.34%
CYP2C19 inhibition - 0.7130 71.30%
CYP2D6 inhibition - 0.9188 91.88%
CYP1A2 inhibition + 0.5908 59.08%
CYP2C8 inhibition - 0.7375 73.75%
CYP inhibitory promiscuity - 0.9415 94.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6182 61.82%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.9430 94.30%
Skin irritation - 0.6155 61.55%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3900 39.00%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation + 0.4902 49.02%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.6316 63.16%
Acute Oral Toxicity (c) III 0.6674 66.74%
Estrogen receptor binding + 0.6762 67.62%
Androgen receptor binding + 0.6305 63.05%
Thyroid receptor binding + 0.5790 57.90%
Glucocorticoid receptor binding + 0.7274 72.74%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5899 58.99%
Honey bee toxicity - 0.7847 78.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9842 98.42%

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
CHEMBL230 P35354 Cyclooxygenase-2 94.64% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.00% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.12% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.09% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.87% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.78% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.09% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.03% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.88% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.16% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.08% 92.88%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.64% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.92% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.71% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.83% 93.40%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.81% 80.96%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.00% 93.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.84% 95.58%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.81% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.44% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 16083144
NPASS NPC259235
LOTUS LTS0021396
wikiData Q105382378