Swartzianin D

Details

• Internal ID: de7b2c39-fda9-478d-b42d-439fd08d9434
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: (1aS,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2-dihydro-1H-cyclopropa[e]azulen-6-one
• InChI: InChI=1S/C15H20O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,8-9,17H,6-7H2,1-4H3/t9-,14+,15-/m0/s1
• InChI Key: QPOZXRYBUZKPPP-AMFBXLIHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL516569

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.8420	84.20%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5546	55.46%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8978	89.78%
P-glycoprotein inhibitior	-	0.9455	94.55%
P-glycoprotein substrate	-	0.7896	78.96%
CYP3A4 substrate	+	0.5409	54.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.7616	76.16%
CYP2C9 inhibition	-	0.8095	80.95%
CYP2C19 inhibition	-	0.7506	75.06%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	-	0.6255	62.55%
CYP2C8 inhibition	-	0.9691	96.91%
CYP inhibitory promiscuity	-	0.8239	82.39%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9017	90.17%
Carcinogenicity (trinary)	Non-required	0.5061	50.61%
Eye corrosion	-	0.9673	96.73%
Eye irritation	+	0.6021	60.21%
Skin irritation	+	0.5643	56.43%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5866	58.66%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6463	64.63%
skin sensitisation	+	0.6187	61.87%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6345	63.45%
Acute Oral Toxicity (c)	III	0.6648	66.48%
Estrogen receptor binding	-	0.6381	63.81%
Androgen receptor binding	-	0.6075	60.75%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6115	61.15%
Aromatase binding	-	0.7400	74.00%
PPAR gamma	-	0.8130	81.30%
Honey bee toxicity	-	0.9324	93.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9774	97.74%

Targets

Proven Targets:

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	93.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.87%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.41%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.09%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.99%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.20%	85.14%

Plants that contains it

• Porella swartziana

Cross-Links

• PubChem: 10036922
• LOTUS: LTS0042468
• wikiData: Q104399524