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[(1'S,2'S,3S,3aR,4R,4'S,6E,8'R,10E,11aR,12'R,15'R)-4-hydroxy-2',6,10,11'-tetramethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-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 0e7dbea1-2893-44d9-a18d-6fa5cb6ffecb
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [(1'S,2'S,3S,3aR,4R,4'S,6E,8'R,10E,11aR,12'R,15'R)-4-hydroxy-2',6,10,11'-tetramethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate
SMILES (Canonical) CC1CC2C(CC3=C(C4C(C13CC45C6C(CC(=CCCC(=CC6OC5=O)C)C)O)OC(=O)C)C)C(=C)C(=O)O2
SMILES (Isomeric) C[C@H]1C[C@H]2[C@H](CC3=C([C@H]4[C@H]([C@@]13C[C@@]45[C@@H]6[C@@H](C/C(=C/CC/C(=C/[C@H]6OC5=O)/C)/C)O)OC(=O)C)C)C(=C)C(=O)O2
InChI InChI=1S/C32H40O7/c1-15-8-7-9-16(2)11-25-27(23(34)10-15)32(30(36)39-25)14-31-17(3)12-24-21(18(4)29(35)38-24)13-22(31)19(5)26(32)28(31)37-20(6)33/h8,11,17,21,23-28,34H,4,7,9-10,12-14H2,1-3,5-6H3/b15-8+,16-11+/t17-,21+,23+,24-,25+,26-,27+,28+,31-,32-/m0/s1
InChI Key OONGLIZBTNWIBN-PGAXPGLASA-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) 4.75
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'S,2'S,3S,3aR,4R,4'S,6E,8'R,10E,11aR,12'R,15'R)-4-hydroxy-2',6,10,11'-tetramethyl-7'-methylidene-2,6'-dioxospiro[3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-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 + 0.9836 98.36%
Caco-2 - 0.7266 72.66%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7103 71.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8755 87.55%
OATP1B3 inhibitior + 0.8547 85.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6271 62.71%
BSEP inhibitior + 0.9287 92.87%
P-glycoprotein inhibitior + 0.8127 81.27%
P-glycoprotein substrate - 0.5192 51.92%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.6223 62.23%
CYP2C9 inhibition - 0.7762 77.62%
CYP2C19 inhibition - 0.8671 86.71%
CYP2D6 inhibition - 0.9513 95.13%
CYP1A2 inhibition + 0.5882 58.82%
CYP2C8 inhibition + 0.6904 69.04%
CYP inhibitory promiscuity - 0.9478 94.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4975 49.75%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9103 91.03%
Skin irritation + 0.6052 60.52%
Skin corrosion - 0.8820 88.20%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6228 62.28%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6426 64.26%
skin sensitisation - 0.8188 81.88%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.7692 76.92%
Acute Oral Toxicity (c) II 0.3809 38.09%
Estrogen receptor binding + 0.7909 79.09%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding + 0.5269 52.69%
Glucocorticoid receptor binding + 0.8219 82.19%
Aromatase binding + 0.7314 73.14%
PPAR gamma + 0.6962 69.62%
Honey bee toxicity - 0.6095 60.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9933 99.33%

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 98.23% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.86% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.08% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.61% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.08% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.73% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.68% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.91% 93.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.28% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.93% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.41% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.79% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.49% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.62% 97.36%
CHEMBL4208 P20618 Proteasome component C5 80.60% 90.00%

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.
Pentanema britannicum

Cross-Links

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PubChem 162882078
LOTUS LTS0133544
wikiData Q105195496