8,10-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-1H-benzo[f]azulen-2-one

Details

• Internal ID: 393d7945-41ec-424d-b2a5-1a3f73292df5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 8,10-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-1H-benzo[f]azulen-2-one
• InChI: InChI=1S/C20H30O4/c1-11(2)16-15(23)9-13-18(24)17-12(10-21)14(22)5-6-19(17,3)7-8-20(13,16)4/h11,14,16,21-22,24H,5-10H2,1-4H3
• InChI Key: PCSZVWIDBZFNQB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.6998	69.98%
Blood Brain Barrier	+	0.6491	64.91%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7147	71.47%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8809	88.09%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5761	57.61%
BSEP inhibitior	-	0.6121	61.21%
P-glycoprotein inhibitior	-	0.7744	77.44%
P-glycoprotein substrate	-	0.7557	75.57%
CYP3A4 substrate	+	0.5893	58.93%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.8250	82.50%
CYP3A4 inhibition	-	0.8968	89.68%
CYP2C9 inhibition	-	0.6685	66.85%
CYP2C19 inhibition	-	0.8945	89.45%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.8591	85.91%
CYP2C8 inhibition	-	0.8980	89.80%
CYP inhibitory promiscuity	-	0.8603	86.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6874	68.74%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.7267	72.67%
Skin irritation	-	0.5228	52.28%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4704	47.04%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5307	53.07%
skin sensitisation	-	0.8336	83.36%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5065	50.65%
Acute Oral Toxicity (c)	III	0.6344	63.44%
Estrogen receptor binding	+	0.6622	66.22%
Androgen receptor binding	+	0.5558	55.58%
Thyroid receptor binding	+	0.6011	60.11%
Glucocorticoid receptor binding	+	0.7247	72.47%
Aromatase binding	+	0.6983	69.83%
PPAR gamma	+	0.5905	59.05%
Honey bee toxicity	-	0.8769	87.69%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9709	97.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.33%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	89.73%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.50%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.33%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.72%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.32%	92.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.55%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.74%	82.69%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.02%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76955536
• LOTUS: LTS0125531
• wikiData: Q104194345