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(-)-Merulidial

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 14856f8c-5e12-42b0-947c-bc4378a5ee62
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (1aR,5aR,6S,6aR)-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-1a,2-dicarbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3/t10-,12+,14+,15+/m1/s1
InChI Key NFLNZGQBGCPDMT-WCUVEOEZSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O3
Molecular Weight 248.32 g/mol
Exact Mass 248.14124450 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.89
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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(-)-Merulidial
68053-32-7
08Y2276EUV
(1aR,5aR,6S,6aR)-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-1a,2-dicarbaldehyde
Cycloprop(f)indene-1a,2(1H)-dicarboxaldehyde, 3,4,5,5a,6,6a-hexahydro-6-hydroxy-4,4,6a-trimethyl-, (1aR,5aR,6S,6aR)-
(1AR,5AR,6S,6AR)-6-HYDROXY-4,4,6A-TRIMETHYL-1H,1AH,3H,4H,5H,5AH,6H,6AH-CYCLOPROPA[F]INDENE-1A,2-DICARBALDEHYDE
CCRIS 1705
BRN 3614482
Cycloprop[f]indene-1a,2(1H)-dicarboxaldehyde, 3,4,5,5a,6,6a-hexahydro-6-hydroxy-4,4,6a-trimethyl-, (1aR,5aR,6S,6aR)-
MERULIDIAL, (-)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (-)-Merulidial

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.6272 62.72%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.8035 80.35%
OATP2B1 inhibitior - 0.8489 84.89%
OATP1B1 inhibitior + 0.8553 85.53%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6606 66.06%
P-glycoprotein inhibitior - 0.9349 93.49%
P-glycoprotein substrate - 0.8293 82.93%
CYP3A4 substrate + 0.5376 53.76%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8355 83.55%
CYP3A4 inhibition - 0.7042 70.42%
CYP2C9 inhibition - 0.6523 65.23%
CYP2C19 inhibition - 0.7603 76.03%
CYP2D6 inhibition - 0.9305 93.05%
CYP1A2 inhibition - 0.7464 74.64%
CYP2C8 inhibition - 0.8789 87.89%
CYP inhibitory promiscuity - 0.7766 77.66%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9213 92.13%
Carcinogenicity (trinary) Non-required 0.5549 55.49%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9359 93.59%
Skin irritation + 0.5323 53.23%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis + 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5682 56.82%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6611 66.11%
skin sensitisation + 0.4948 49.48%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6036 60.36%
Acute Oral Toxicity (c) II 0.4187 41.87%
Estrogen receptor binding - 0.6869 68.69%
Androgen receptor binding + 0.5524 55.24%
Thyroid receptor binding - 0.6474 64.74%
Glucocorticoid receptor binding - 0.7351 73.51%
Aromatase binding - 0.6571 65.71%
PPAR gamma - 0.7403 74.03%
Honey bee toxicity - 0.9027 90.27%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.85% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.58% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.30% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.40% 95.93%
CHEMBL2581 P07339 Cathepsin D 86.17% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.14% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.08% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 82.66% 90.17%

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 115072
LOTUS LTS0187473
wikiData Q27896572