11-Hydroxysclerosporin

Details

• Internal ID: a41ecbde-c264-4c74-a3b5-8c65739065b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S,4aS,8aR)-4-(2-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1=CC2C(CC1)C(=CCC2C(C)(C)O)C(=O)O
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)(C)O)C(=O)O
• InChI: InChI=1S/C15H22O3/c1-9-4-5-10-11(14(16)17)6-7-13(12(10)8-9)15(2,3)18/h6,8,10,12-13,18H,4-5,7H2,1-3H3,(H,16,17)/t10-,12-,13-/m0/s1
• InChI Key: GOAYTHWKOQUNGK-DRZSPHRISA-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: 2.00
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 11-hydroxy sclerosporin
• CHEMBL1087162

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.5784	57.84%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7219	72.19%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9254	92.54%
OATP1B3 inhibitior	+	0.7921	79.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8554	85.54%
P-glycoprotein inhibitior	-	0.9523	95.23%
P-glycoprotein substrate	-	0.8790	87.90%
CYP3A4 substrate	-	0.5281	52.81%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.9169	91.69%
CYP3A4 inhibition	-	0.8832	88.32%
CYP2C9 inhibition	-	0.6775	67.75%
CYP2C19 inhibition	-	0.6554	65.54%
CYP2D6 inhibition	-	0.8728	87.28%
CYP1A2 inhibition	-	0.8927	89.27%
CYP2C8 inhibition	-	0.7584	75.84%
CYP inhibitory promiscuity	-	0.7007	70.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6196	61.96%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.6133	61.33%
Skin irritation	-	0.5820	58.20%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6245	62.45%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5234	52.34%
skin sensitisation	+	0.8022	80.22%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6635	66.35%
Acute Oral Toxicity (c)	III	0.7262	72.62%
Estrogen receptor binding	-	0.7728	77.28%
Androgen receptor binding	+	0.5304	53.04%
Thyroid receptor binding	-	0.5380	53.80%
Glucocorticoid receptor binding	-	0.5937	59.37%
Aromatase binding	-	0.8615	86.15%
PPAR gamma	-	0.4924	49.24%
Honey bee toxicity	-	0.9285	92.85%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.88%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.61%	93.56%
CHEMBL2581	P07339	Cathepsin D	88.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.30%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.98%	90.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.18%	93.00%

Plants that contains it

• Rumex patientia

Cross-Links

• PubChem: 45380213
• NPASS: NPC263706
• LOTUS: LTS0252691
• wikiData: Q77502278