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Klaineanone

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 319fd637-debf-48b8-ae2a-8bed351de7f8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name (1R,2S,3S,7S,9R,13S,14R,15R,16R,17S)-3,15,16-trihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
SMILES (Canonical) CC1C2CC(=O)OC3C2(C(C(C1O)O)C4(C(C3)C(=CC(=O)C4O)C)C)C
SMILES (Isomeric) C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@H]([C@@H]1O)O)[C@@]4([C@@H](C3)C(=CC(=O)[C@H]4O)C)C)C
InChI InChI=1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5,9-11,13,15-18,23-25H,6-7H2,1-4H3/t9-,10+,11+,13-,15-,16+,17+,18-,19-,20+/m1/s1
InChI Key WJMXTGAXNJDIRW-IKRQWABHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O6
Molecular Weight 364.40 g/mol
Exact Mass 364.18858861 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.83
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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4668-74-0
1,2,3,3Abeta,4,6abeta,7,7aalpha,11,11a,11balpha,11c-dodecahydro-1beta,2alpha,11beta-trihydroxy-3alpha,8,11abeta,11cbeta-tetramethylphenanthro(10,1-bc)pyran-5,10-dione
Phenanthro(10,1-bc)pyran-5,10-dione, 1,2,3,3abeta,4,6abeta,7,7aalpha,11,11a,11balpha,11c-dodecahydro-1beta,2alpha,11beta-trihydroxy-3alpha,8,11abeta,11cbeta-tetramethyl-
SCHEMBL16681315
DTXSID10196903

2D Structure

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2D Structure of Klaineanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9178 91.78%
Caco-2 - 0.6694 66.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7524 75.24%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8557 85.57%
OATP1B3 inhibitior + 0.9652 96.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7524 75.24%
P-glycoprotein inhibitior - 0.7411 74.11%
P-glycoprotein substrate + 0.5412 54.12%
CYP3A4 substrate + 0.6553 65.53%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.8928 89.28%
CYP3A4 inhibition - 0.9221 92.21%
CYP2C9 inhibition - 0.9372 93.72%
CYP2C19 inhibition - 0.9103 91.03%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.8666 86.66%
CYP2C8 inhibition - 0.7797 77.97%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5939 59.39%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9580 95.80%
Skin irritation + 0.4932 49.32%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis - 0.6764 67.64%
Human Ether-a-go-go-Related Gene inhibition - 0.5461 54.61%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.6126 61.26%
skin sensitisation - 0.7333 73.33%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6289 62.89%
Acute Oral Toxicity (c) III 0.5516 55.16%
Estrogen receptor binding + 0.7540 75.40%
Androgen receptor binding + 0.5716 57.16%
Thyroid receptor binding - 0.6036 60.36%
Glucocorticoid receptor binding + 0.6469 64.69%
Aromatase binding - 0.5315 53.15%
PPAR gamma + 0.5323 53.23%
Honey bee toxicity - 0.8750 87.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9532 95.32%

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 94.72% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.88% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.97% 95.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.35% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.08% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.49% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.16% 99.23%
CHEMBL2581 P07339 Cathepsin D 86.24% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.78% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.51% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.49% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 83.71% 97.79%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.47% 94.80%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.85% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.84% 85.11%
CHEMBL1871 P10275 Androgen Receptor 80.80% 96.43%

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 12304890
LOTUS LTS0241872
wikiData Q83069885