Kiglikynkwylit-yjlwdspxsa-

Details

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Internal ID b5fef88c-5d9d-49fa-8900-096de012d776
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name [(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-6'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxane]-1-yl] acetate
SMILES (Canonical) CC1CC(C2C(CCCC2(C13CCCC(=O)O3)C)(C)C)OC(=O)C
SMILES (Isomeric) C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CCCC(=O)O3)(CCCC2(C)C)C)OC(=O)C
InChI InChI=1S/C20H32O4/c1-13-12-15(23-14(2)21)17-18(3,4)9-7-10-19(17,5)20(13)11-6-8-16(22)24-20/h13,15,17H,6-12H2,1-5H3/t13-,15-,17+,19+,20-/m1/s1
InChI Key KIGLIKYNKWYLIT-YJLWDSPXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O4
Molecular Weight 336.50 g/mol
Exact Mass 336.23005950 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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KIGLIKYNKWYLIT-YJLWDSPXSA-
InChI=1/C20H32O4/c1-13-12-15(23-14(2)21)17-18(3,4)9-7-10-19(17,5)20(13)11-6-8-16(22)24-20/h13,15,17H,6-12H2,1-5H3/t13-,15-,17+,19+,20-/m1/s1

2D Structure

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2D Structure of Kiglikynkwylit-yjlwdspxsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9774 97.74%
Caco-2 + 0.8526 85.26%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7526 75.26%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8363 83.63%
OATP1B3 inhibitior + 0.9775 97.75%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5864 58.64%
P-glycoprotein inhibitior - 0.4434 44.34%
P-glycoprotein substrate - 0.8185 81.85%
CYP3A4 substrate + 0.6790 67.90%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.8519 85.19%
CYP2C9 inhibition - 0.8244 82.44%
CYP2C19 inhibition - 0.8233 82.33%
CYP2D6 inhibition - 0.9582 95.82%
CYP1A2 inhibition - 0.9107 91.07%
CYP2C8 inhibition - 0.6512 65.12%
CYP inhibitory promiscuity - 0.9780 97.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7291 72.91%
Eye corrosion - 0.9683 96.83%
Eye irritation - 0.8657 86.57%
Skin irritation - 0.7023 70.23%
Skin corrosion - 0.9120 91.20%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4207 42.07%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7872 78.72%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity + 0.6315 63.15%
Acute Oral Toxicity (c) III 0.7266 72.66%
Estrogen receptor binding + 0.8626 86.26%
Androgen receptor binding + 0.5562 55.62%
Thyroid receptor binding + 0.6702 67.02%
Glucocorticoid receptor binding + 0.7062 70.62%
Aromatase binding + 0.5484 54.84%
PPAR gamma + 0.5549 55.49%
Honey bee toxicity - 0.7781 77.81%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9668 96.68%

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 97.41% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.61% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.23% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.60% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.39% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.20% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.62% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.07% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.75% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.23% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.75% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.06% 97.79%

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.
Vitex trifolia
Vitex trifolia subsp. litoralis

Cross-Links

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PubChem 21668660
NPASS NPC84803
LOTUS LTS0098581
wikiData Q105141495