Oxyphyllone G

Details

• Internal ID: 63fe348a-c1ce-4213-98ed-af785378e3b7
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4S)-5-hydroxy-6-methyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1=C(C2=C(C=C1)C(=O)CCC2C(C)C)O
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C(=O)CC[C@H]2C(C)C)O
• InChI: InChI=1S/C14H18O2/c1-8(2)10-6-7-12(15)11-5-4-9(3)14(16)13(10)11/h4-5,8,10,16H,6-7H2,1-3H3/t10-/m0/s1
• InChI Key: RIUPACULIWUFQO-JTQLQIEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL2398794

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8076	80.76%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8570	85.70%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9398	93.98%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8938	89.38%
P-glycoprotein inhibitior	-	0.9684	96.84%
P-glycoprotein substrate	-	0.7431	74.31%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.7749	77.49%
CYP3A4 inhibition	-	0.9201	92.01%
CYP2C9 inhibition	-	0.6270	62.70%
CYP2C19 inhibition	-	0.5701	57.01%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	+	0.9375	93.75%
CYP2C8 inhibition	-	0.9167	91.67%
CYP inhibitory promiscuity	-	0.7384	73.84%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.5947	59.47%
Eye corrosion	-	0.9650	96.50%
Eye irritation	-	0.6203	62.03%
Skin irritation	+	0.5649	56.49%
Skin corrosion	-	0.8341	83.41%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5867	58.67%
Micronuclear	-	0.8882	88.82%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8400	84.00%
Acute Oral Toxicity (c)	III	0.8305	83.05%
Estrogen receptor binding	-	0.7093	70.93%
Androgen receptor binding	+	0.5211	52.11%
Thyroid receptor binding	-	0.6049	60.49%
Glucocorticoid receptor binding	-	0.6135	61.35%
Aromatase binding	-	0.8786	87.86%
PPAR gamma	-	0.7105	71.05%
Honey bee toxicity	-	0.9651	96.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9425	94.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.79%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.67%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.00%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.24%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.50%	96.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.21%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	86.05%	91.49%
CHEMBL260	Q16539	MAP kinase p38 alpha	85.58%	97.78%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.42%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.00%	93.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.21%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.75%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.50%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.25%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.70%	96.47%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.55%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.36%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.12%	93.65%

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: 51041016
• NPASS: NPC203674
• LOTUS: LTS0082991
• wikiData: Q105237162