(7S,8R,8aR)-7,8-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dienyl]-8,8a-dihydro-1H-isochromen-6-one

Details

• Internal ID: 7af7f8d8-dc59-4848-bd6a-76d42fef1ee7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (3aS,4S,6S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-6-ol
• InChI: InChI=1S/C15H26O3/c1-9-4-14(18)13(8-17)12(7-16)11-6-15(2,3)5-10(9)11/h9-10,13-14,16-18H,4-8H2,1-3H3/t9-,10-,13+,14-/m0/s1
• InChI Key: PJUHQEIKCZOLQE-ZNIXKSQXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• 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	+	0.9845	98.45%
Caco-2	-	0.6039	60.39%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5123	51.23%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8159	81.59%
BSEP inhibitior	-	0.8951	89.51%
P-glycoprotein inhibitior	-	0.8900	89.00%
P-glycoprotein substrate	-	0.6876	68.76%
CYP3A4 substrate	+	0.5457	54.57%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.9225	92.25%
CYP2C9 inhibition	-	0.7949	79.49%
CYP2C19 inhibition	-	0.8059	80.59%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8405	84.05%
CYP2C8 inhibition	-	0.8983	89.83%
CYP inhibitory promiscuity	-	0.8582	85.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6123	61.23%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.6242	62.42%
Skin irritation	-	0.6860	68.60%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5286	52.86%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5525	55.25%
skin sensitisation	-	0.7746	77.46%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6078	60.78%
Acute Oral Toxicity (c)	III	0.5482	54.82%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5246	52.46%
Thyroid receptor binding	-	0.4872	48.72%
Glucocorticoid receptor binding	-	0.6332	63.32%
Aromatase binding	-	0.7500	75.00%
PPAR gamma	-	0.7657	76.57%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9305	93.05%

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	97.70%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.74%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.27%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	93.31%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.23%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.41%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.92%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.90%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	83.00%	97.64%
CHEMBL2581	P07339	Cathepsin D	81.54%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684398
• LOTUS: LTS0228254
• wikiData: Q105210157