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(6aR,9S,9aR)-6a-methyl-3-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

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 0c42f02a-231b-481b-b749-e8b56de11fa8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (6aR,9S,9aR)-6a-methyl-3-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILES (Canonical) CCC(C)CC(C)C=C(C)C=CC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C4C(CC=CC4=O)C
SMILES (Isomeric) CCC(C)CC(C)C=C(C)/C=C/C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)[C@@H]4[C@H](CC=CC4=O)C
InChI InChI=1S/C32H38O6/c1-7-18(2)13-20(4)14-19(3)11-12-25(34)29-30-23-17-37-26(28-21(5)9-8-10-24(28)33)15-22(23)16-27(35)32(30,6)38-31(29)36/h8,10-12,14-18,20-21,28-30H,7,9,13H2,1-6H3/b12-11+,19-14?/t18?,20?,21-,28+,29+,30-,32-/m0/s1
InChI Key HOGGEAXXACLKBX-AZJMUSHSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O6
Molecular Weight 518.60 g/mol
Exact Mass 518.26683893 g/mol
Topological Polar Surface Area (TPSA) 86.70 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6aR,9S,9aR)-6a-methyl-3-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 - 0.7522 75.22%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6295 62.95%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8097 80.97%
OATP1B3 inhibitior + 0.8916 89.16%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9724 97.24%
P-glycoprotein inhibitior + 0.8893 88.93%
P-glycoprotein substrate + 0.6656 66.56%
CYP3A4 substrate + 0.6967 69.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8958 89.58%
CYP3A4 inhibition + 0.5270 52.70%
CYP2C9 inhibition - 0.7524 75.24%
CYP2C19 inhibition - 0.7740 77.40%
CYP2D6 inhibition - 0.9485 94.85%
CYP1A2 inhibition - 0.7235 72.35%
CYP2C8 inhibition + 0.6783 67.83%
CYP inhibitory promiscuity + 0.5316 53.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4306 43.06%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9453 94.53%
Skin irritation - 0.5308 53.08%
Skin corrosion - 0.8724 87.24%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7743 77.43%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.7476 74.76%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6413 64.13%
Acute Oral Toxicity (c) III 0.5932 59.32%
Estrogen receptor binding + 0.7464 74.64%
Androgen receptor binding + 0.7828 78.28%
Thyroid receptor binding + 0.5570 55.70%
Glucocorticoid receptor binding + 0.8288 82.88%
Aromatase binding - 0.5654 56.54%
PPAR gamma + 0.6843 68.43%
Honey bee toxicity - 0.8026 80.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5147 51.47%
Fish aquatic toxicity + 0.9907 99.07%

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 97.96% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.46% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.99% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.15% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.51% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 90.16% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.03% 94.80%
CHEMBL255 P29275 Adenosine A2b receptor 86.66% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.68% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.42% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.21% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.71% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.73% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.24% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.22% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.93% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.40% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.27% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139584313
LOTUS LTS0103435
wikiData Q77310195