7,12-Dihydroxysterpurene

Details

• Internal ID: 1825041e-2231-4d40-800a-418ff1f8e34f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,3R,6R)-7-(hydroxymethyl)-3,10,10-trimethyltricyclo[6.3.0.03,6]undec-7-en-2-ol
• InChI: InChI=1S/C15H24O2/c1-14(2)6-9-10(7-14)13(17)15(3)5-4-12(15)11(9)8-16/h10,12-13,16-17H,4-8H2,1-3H3/t10-,12-,13+,15-/m1/s1
• InChI Key: RDBDDPQEJFQZDZ-IKVITTDRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7493	74.93%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5481	54.81%
OATP2B1 inhibitior	-	0.8422	84.22%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6843	68.43%
BSEP inhibitior	-	0.8227	82.27%
P-glycoprotein inhibitior	-	0.9194	91.94%
P-glycoprotein substrate	-	0.8211	82.11%
CYP3A4 substrate	+	0.5653	56.53%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.7203	72.03%
CYP2C9 inhibition	-	0.7418	74.18%
CYP2C19 inhibition	-	0.7871	78.71%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	-	0.7173	71.73%
CYP2C8 inhibition	-	0.9039	90.39%
CYP inhibitory promiscuity	-	0.5150	51.50%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5964	59.64%
Eye corrosion	-	0.9806	98.06%
Eye irritation	+	0.5244	52.44%
Skin irritation	-	0.6263	62.63%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5197	51.97%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5855	58.55%
skin sensitisation	-	0.5887	58.87%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.6917	69.17%
Estrogen receptor binding	-	0.6306	63.06%
Androgen receptor binding	+	0.5883	58.83%
Thyroid receptor binding	-	0.5712	57.12%
Glucocorticoid receptor binding	-	0.6330	63.30%
Aromatase binding	-	0.8082	80.82%
PPAR gamma	-	0.7641	76.41%
Honey bee toxicity	-	0.9467	94.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9826	98.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	97.46%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.36%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.13%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.46%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.70%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.44%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.74%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.38%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.00%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13942881
• LOTUS: LTS0150724
• wikiData: Q105234120