Isosativenediol

Details

• Internal ID: a63c64ae-13b4-4bf8-ac34-0aec3c3465b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,3S,4R,7R,8S,9S)-7-methyl-10-methylidene-4-propan-2-yltricyclo[5.2.1.03,8]decane-2,9-diol
• InChI: InChI=1S/C15H24O2/c1-7(2)9-5-6-15(4)8(3)10-13(16)11(9)12(15)14(10)17/h7,9-14,16-17H,3,5-6H2,1-2,4H3/t9-,10+,11+,12-,13-,14-,15+/m1/s1
• InChI Key: JKWAVUHQXGRTII-AYECITQQSA-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: 2.60
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 57079-92-2
• (1S,2S,3S,4R,7R,8S,9S)-7-Methyl-10-methylidene-4-propan-2-yltricyclo[5.2.1.03,8]decane-2,9-diol
• HY-N8864
• AKOS040761909
• CS-0149269

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	-	0.6619	66.19%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.6346	63.46%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.8460	84.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9329	93.29%
P-glycoprotein inhibitior	-	0.9447	94.47%
P-glycoprotein substrate	-	0.8142	81.42%
CYP3A4 substrate	+	0.5162	51.62%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7047	70.47%
CYP3A4 inhibition	-	0.8224	82.24%
CYP2C9 inhibition	-	0.7082	70.82%
CYP2C19 inhibition	-	0.6211	62.11%
CYP2D6 inhibition	-	0.8847	88.47%
CYP1A2 inhibition	-	0.5489	54.89%
CYP2C8 inhibition	-	0.9119	91.19%
CYP inhibitory promiscuity	+	0.7135	71.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5402	54.02%
Eye corrosion	-	0.9844	98.44%
Eye irritation	+	0.6643	66.43%
Skin irritation	+	0.5327	53.27%
Skin corrosion	-	0.8792	87.92%
Ames mutagenesis	-	0.8283	82.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.6644	66.44%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5034	50.34%
skin sensitisation	+	0.5783	57.83%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4891	48.91%
Acute Oral Toxicity (c)	III	0.4044	40.44%
Estrogen receptor binding	-	0.7658	76.58%
Androgen receptor binding	-	0.5242	52.42%
Thyroid receptor binding	-	0.5097	50.97%
Glucocorticoid receptor binding	-	0.6078	60.78%
Aromatase binding	-	0.7376	73.76%
PPAR gamma	-	0.7060	70.60%
Honey bee toxicity	-	0.8579	85.79%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9815	98.15%

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	95.16%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.29%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.59%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.85%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.27%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%
CHEMBL4072	P07858	Cathepsin B	87.34%	93.67%
CHEMBL259	P32245	Melanocortin receptor 4	85.60%	95.38%
CHEMBL1871	P10275	Androgen Receptor	84.83%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.74%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.61%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.66%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.43%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131855299
• LOTUS: LTS0047184
• wikiData: Q105130556