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Nemenonediol A

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 a0226ff0-0b09-480b-a35b-819193a8bd5c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one
SMILES (Canonical) CC1CC(C2=C(C1=O)C(CC2(C)C)(C)CO)O
SMILES (Isomeric) C[C@@H]1C[C@H](C2=C(C1=O)[C@](CC2(C)C)(C)CO)O
InChI InChI=1S/C14H22O3/c1-8-5-9(16)10-11(12(8)17)14(4,7-15)6-13(10,2)3/h8-9,15-16H,5-7H2,1-4H3/t8-,9-,14+/m1/s1
InChI Key PYIUMRGNHPBYDI-NUPCCRGMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H22O3
Molecular Weight 238.32 g/mol
Exact Mass 238.15689456 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(3R,5R,7R)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2,5,6,7-tetrahydroinden-4-one
RefChem:165042
CHEBI:220393

2D Structure

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2D Structure of Nemenonediol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.8056 80.56%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7577 75.77%
OATP2B1 inhibitior - 0.8410 84.10%
OATP1B1 inhibitior + 0.9116 91.16%
OATP1B3 inhibitior + 0.9620 96.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8597 85.97%
P-glycoprotein inhibitior - 0.9352 93.52%
P-glycoprotein substrate - 0.8354 83.54%
CYP3A4 substrate - 0.5183 51.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.8520 85.20%
CYP2C9 inhibition - 0.8396 83.96%
CYP2C19 inhibition - 0.8701 87.01%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.8717 87.17%
CYP2C8 inhibition - 0.9605 96.05%
CYP inhibitory promiscuity - 0.7226 72.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9113 91.13%
Carcinogenicity (trinary) Non-required 0.5645 56.45%
Eye corrosion - 0.9874 98.74%
Eye irritation + 0.6455 64.55%
Skin irritation - 0.6774 67.74%
Skin corrosion - 0.9506 95.06%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6247 62.47%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.6685 66.85%
skin sensitisation - 0.6197 61.97%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5887 58.87%
Acute Oral Toxicity (c) III 0.7028 70.28%
Estrogen receptor binding - 0.8244 82.44%
Androgen receptor binding + 0.6312 63.12%
Thyroid receptor binding - 0.5285 52.85%
Glucocorticoid receptor binding - 0.7089 70.89%
Aromatase binding - 0.7639 76.39%
PPAR gamma - 0.6349 63.49%
Honey bee toxicity - 0.7772 77.72%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9143 91.43%

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 94.83% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.80% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 86.65% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.52% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.47% 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 146684674
LOTUS LTS0222715
wikiData Q105216605