5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one

Details

• Internal ID: 85f274db-baeb-43c4-9edd-cdcb4abe7fb9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one
• InChI: InChI=1S/C15H22O3/c1-13(2)5-8-6-14(8,3)10-9(7-13)15(4,18)12(17)11(10)16/h8,12,17-18H,5-7H2,1-4H3
• InChI Key: KTKIBPTZPFNWGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.7415	74.15%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6973	69.73%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9070	90.70%
P-glycoprotein inhibitior	-	0.9219	92.19%
P-glycoprotein substrate	-	0.8902	89.02%
CYP3A4 substrate	+	0.5381	53.81%
CYP2C9 substrate	-	0.7713	77.13%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.7591	75.91%
CYP2C9 inhibition	-	0.5750	57.50%
CYP2C19 inhibition	-	0.6117	61.17%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.5838	58.38%
CYP2C8 inhibition	-	0.9759	97.59%
CYP inhibitory promiscuity	-	0.8186	81.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5233	52.33%
Eye corrosion	-	0.9826	98.26%
Eye irritation	+	0.6490	64.90%
Skin irritation	-	0.5429	54.29%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.5178	51.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4292	42.92%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5107	51.07%
skin sensitisation	-	0.6264	62.64%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7162	71.62%
Acute Oral Toxicity (c)	III	0.4168	41.68%
Estrogen receptor binding	-	0.6171	61.71%
Androgen receptor binding	-	0.6805	68.05%
Thyroid receptor binding	+	0.5852	58.52%
Glucocorticoid receptor binding	-	0.5670	56.70%
Aromatase binding	-	0.6046	60.46%
PPAR gamma	-	0.7673	76.73%
Honey bee toxicity	-	0.9197	91.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9944	99.44%

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	96.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.97%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.25%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.64%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.69%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.47%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.82%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.75%	85.14%

Plants that contains it

• Porella swartziana

Cross-Links

• PubChem: 72746027
• LOTUS: LTS0011469
• wikiData: Q105145825