12-Hydroxysclerosporin

Details

• Internal ID: 0e475b42-311d-4b6c-830c-a2650d630c5f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S,4aS,8aR)-4-(1-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1=CC2C(CC1)C(=CCC2C(C)CO)C(=O)O
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)CO)C(=O)O
• InChI: InChI=1S/C15H22O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h6-7,10-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t10?,11-,12+,14-/m1/s1
• InChI Key: XBUHBZLIZBPSET-GPWHNMLOSA-N
• Popularity: 1 reference 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: 2.20
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 12-hydroxy-sclerosporin
• CHEMBL1077087

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7267	72.67%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5696	56.96%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	+	0.9079	90.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6093	60.93%
BSEP inhibitior	-	0.8580	85.80%
P-glycoprotein inhibitior	-	0.9592	95.92%
P-glycoprotein substrate	-	0.8214	82.14%
CYP3A4 substrate	-	0.5394	53.94%
CYP2C9 substrate	-	0.7724	77.24%
CYP2D6 substrate	-	0.9110	91.10%
CYP3A4 inhibition	-	0.7988	79.88%
CYP2C9 inhibition	-	0.7427	74.27%
CYP2C19 inhibition	-	0.7915	79.15%
CYP2D6 inhibition	-	0.8241	82.41%
CYP1A2 inhibition	-	0.5934	59.34%
CYP2C8 inhibition	-	0.8921	89.21%
CYP inhibitory promiscuity	-	0.6077	60.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6887	68.87%
Eye corrosion	-	0.9386	93.86%
Eye irritation	-	0.6281	62.81%
Skin irritation	-	0.8254	82.54%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7502	75.02%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6287	62.87%
skin sensitisation	-	0.5299	52.99%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4829	48.29%
Acute Oral Toxicity (c)	III	0.7494	74.94%
Estrogen receptor binding	-	0.8517	85.17%
Androgen receptor binding	+	0.5646	56.46%
Thyroid receptor binding	-	0.6026	60.26%
Glucocorticoid receptor binding	-	0.6973	69.73%
Aromatase binding	-	0.8417	84.17%
PPAR gamma	-	0.8182	81.82%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	94.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.71%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.83%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.71%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.97%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.73%	93.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.24%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45380212
• LOTUS: LTS0065028
• wikiData: Q77490428