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[5'-(5-hydroxypentan-2-yl)-2,11-dimethyl-6',7-dimethylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-15-yl] acetate

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 eea75b53-5efa-4e56-b8eb-e6c8ceef962c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [5'-(5-hydroxypentan-2-yl)-2,11-dimethyl-6',7-dimethylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-15-yl] acetate
SMILES (Canonical) CC1CC2C(CC3=C(C4C(C13CC45C6C=C(C(=C)CC6OC5=O)C(C)CCCO)OC(=O)C)C)C(=C)C(=O)O2
SMILES (Isomeric) CC1CC2C(CC3=C(C4C(C13CC45C6C=C(C(=C)CC6OC5=O)C(C)CCCO)OC(=O)C)C)C(=C)C(=O)O2
InChI InChI=1S/C32H40O7/c1-15(8-7-9-33)21-12-24-26(10-16(21)2)39-30(36)32(24)14-31-17(3)11-25-22(18(4)29(35)38-25)13-23(31)19(5)27(32)28(31)37-20(6)34/h12,15,17,22,24-28,33H,2,4,7-11,13-14H2,1,3,5-6H3
InChI Key RCFOVLKYWPONLQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O7
Molecular Weight 536.70 g/mol
Exact Mass 536.27740361 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5'-(5-hydroxypentan-2-yl)-2,11-dimethyl-6',7-dimethylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,3'-7,7a-dihydro-3aH-1-benzofuran]-15-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 - 0.7562 75.62%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8102 81.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8426 84.26%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5418 54.18%
BSEP inhibitior + 0.7859 78.59%
P-glycoprotein inhibitior + 0.7659 76.59%
P-glycoprotein substrate + 0.6297 62.97%
CYP3A4 substrate + 0.7057 70.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition + 0.6324 63.24%
CYP2C9 inhibition - 0.7109 71.09%
CYP2C19 inhibition - 0.8991 89.91%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.8460 84.60%
CYP2C8 inhibition + 0.6541 65.41%
CYP inhibitory promiscuity - 0.9033 90.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5646 56.46%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9208 92.08%
Skin irritation + 0.5161 51.61%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5708 57.08%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8769 87.69%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.8099 80.99%
Acute Oral Toxicity (c) III 0.6418 64.18%
Estrogen receptor binding + 0.7566 75.66%
Androgen receptor binding + 0.7056 70.56%
Thyroid receptor binding - 0.5065 50.65%
Glucocorticoid receptor binding + 0.8334 83.34%
Aromatase binding + 0.7211 72.11%
PPAR gamma + 0.6337 63.37%
Honey bee toxicity - 0.6565 65.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9940 99.40%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.73% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.67% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.66% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.22% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.42% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.46% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.55% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.96% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.21% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.18% 93.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.14% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.45% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.76% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 82.62% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.02% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.75% 96.61%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.18% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.18% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.13% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.42% 97.36%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.18% 90.08%

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.
Pentanema britannicum

Cross-Links

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PubChem 73007946
LOTUS LTS0066861
wikiData Q105233619