Sulphureuine A

Details

• Internal ID: 317303f5-d253-4045-8071-929d32f1788b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid
• SMILES (Canonical): CC1CC2CC(CC2=C(C13CC3)C)(C)C(=O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]2C[C@](CC2=C(C13CC3)C)(C)C(=O)O
• InChI: InChI=1S/C15H22O2/c1-9-6-11-7-14(3,13(16)17)8-12(11)10(2)15(9)4-5-15/h9,11H,4-8H2,1-3H3,(H,16,17)/t9-,11-,14+/m1/s1
• InChI Key: UJGMUYZMHUNIBX-UDZFHETQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (2S,3aR,5R)-2,5,7-trimethylspiro(3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane)-2-carboxylic acid
• (2S,3aR,5R)-2,5,7-trimethylspiro[3,3a,4,5-tetrahydro-1H-indene-6,1'-cyclopropane]-2-carboxylic acid
• RefChem:186749
• CHEBI:204618

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8955	89.55%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.3545	35.45%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9315	93.15%
OATP1B3 inhibitior	+	0.8499	84.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8262	82.62%
P-glycoprotein inhibitior	-	0.9224	92.24%
P-glycoprotein substrate	-	0.8514	85.14%
CYP3A4 substrate	+	0.5400	54.00%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.8410	84.10%
CYP2C9 inhibition	-	0.5169	51.69%
CYP2C19 inhibition	-	0.6255	62.55%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.7229	72.29%
CYP2C8 inhibition	-	0.9207	92.07%
CYP inhibitory promiscuity	-	0.9218	92.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8132	81.32%
Carcinogenicity (trinary)	Non-required	0.5578	55.78%
Eye corrosion	-	0.9617	96.17%
Eye irritation	-	0.7272	72.72%
Skin irritation	-	0.5380	53.80%
Skin corrosion	-	0.9739	97.39%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7037	70.37%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5029	50.29%
skin sensitisation	+	0.6678	66.78%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5962	59.62%
Acute Oral Toxicity (c)	III	0.7162	71.62%
Estrogen receptor binding	-	0.6438	64.38%
Androgen receptor binding	-	0.5113	51.13%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5977	59.77%
Aromatase binding	-	0.5647	56.47%
PPAR gamma	-	0.5954	59.54%
Honey bee toxicity	-	0.9272	92.72%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	92.53%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.99%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.40%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.89%	93.04%
CHEMBL221	P23219	Cyclooxygenase-1	82.58%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.41%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.46%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.22%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585258
• LOTUS: LTS0034398
• wikiData: Q77387031