Oxyphyllone C

Details

• Internal ID: 44c8a758-fa72-412e-acd8-5b81808efc18
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1aR,7R,7bS)-1a-methyl-7-propan-2-yl-2,3,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-4-one
• SMILES (Canonical): CC(C)C1CCC(=O)C2=C1C3C(O3)(CC2)C
• SMILES (Isomeric): CC(C)[C@H]1CCC(=O)C2=C1[C@H]3[C@](O3)(CC2)C
• InChI: InChI=1S/C14H20O2/c1-8(2)9-4-5-11(15)10-6-7-14(3)13(16-14)12(9)10/h8-9,13H,4-7H2,1-3H3/t9-,13+,14-/m1/s1
• InChI Key: XUPOXAWUFYMMTR-BIGNPOOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8250	82.50%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5300	53.00%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9468	94.68%
OATP1B3 inhibitior	+	0.9834	98.34%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8383	83.83%
P-glycoprotein inhibitior	-	0.8822	88.22%
P-glycoprotein substrate	-	0.8631	86.31%
CYP3A4 substrate	+	0.5395	53.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8583	85.83%
CYP3A4 inhibition	-	0.8946	89.46%
CYP2C9 inhibition	-	0.6452	64.52%
CYP2C19 inhibition	+	0.6041	60.41%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.5618	56.18%
CYP2C8 inhibition	-	0.9569	95.69%
CYP inhibitory promiscuity	-	0.8526	85.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5641	56.41%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.5920	59.20%
Skin irritation	-	0.5847	58.47%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4767	47.67%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.5975	59.75%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4853	48.53%
Acute Oral Toxicity (c)	III	0.7932	79.32%
Estrogen receptor binding	-	0.7021	70.21%
Androgen receptor binding	-	0.4882	48.82%
Thyroid receptor binding	-	0.6059	60.59%
Glucocorticoid receptor binding	-	0.5222	52.22%
Aromatase binding	-	0.9278	92.78%
PPAR gamma	-	0.7831	78.31%
Honey bee toxicity	-	0.8380	83.80%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9755	97.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.75%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.14%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.78%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.77%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.96%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.48%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%
CHEMBL237	P41145	Kappa opioid receptor	81.82%	98.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.70%	97.25%
CHEMBL1871	P10275	Androgen Receptor	81.63%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	81.29%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.75%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.61%	93.40%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.17%	90.08%

Plants that contains it

• Aconitum contortum
• Ageratum houstonianum
• Alpinia oxyphylla
• Alpinia zerumbet
• Alstonia spectabilis
• Arnica parryi
• Buxus hildebrandtii
• Callicarpa acuminata
• Ceriops tagal
• Cotinus coggygria
• Croton geayi
• Cymopterus terebinthinus
• Dalbergia nitidula
• Drypetes tessmanniana
• Echinacea simulata
• Eremurus chinensis
• Escontria chiotilla
• Eucryphia cordifolia
• Gratiola officinalis
• Hypericum reptans
• Kalanchoe integra
• Kniphofia foliosa
• Melaleuca rugulosa
• Neolitsea villosa
• Nicoteba betonica
• Pachygone dasycarpa
• Petunia axillaris
• Rubus laciniatus
• Salvia officinalis subsp. lavandulifolia
• Saussurea salicifolia
• Strychnos amazonica
• Uncaria africana
• Uvaria lucida
• Viguiera pinnatilobata

Cross-Links

• PubChem: 44255203
• NPASS: NPC188344
• LOTUS: LTS0246830
• wikiData: Q105342500