2-(Hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol

Details

• Internal ID: c89ba9f5-6d2e-41ea-9ac2-bc8ae84348ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: 2-(hydroxymethyl)-2,4,6-trimethylspiro[3,3a-dihydroindene-5,1'-cyclopropane]-4-ol
• SMILES (Canonical): CC1=CC2=CC(CC2C(C13CC3)(C)O)(C)CO
• SMILES (Isomeric): CC1=CC2=CC(CC2C(C13CC3)(C)O)(C)CO
• InChI: InChI=1S/C15H22O2/c1-10-6-11-7-13(2,9-16)8-12(11)14(3,17)15(10)4-5-15/h6-7,12,16-17H,4-5,8-9H2,1-3H3
• InChI Key: HATGYIKPEPJDJM-UHFFFAOYSA-N
• Popularity: 0 references 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): 40.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.42
• 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	+	0.9960	99.60%
Caco-2	+	0.7498	74.98%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5243	52.43%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7843	78.43%
BSEP inhibitior	-	0.7265	72.65%
P-glycoprotein inhibitior	-	0.9689	96.89%
P-glycoprotein substrate	-	0.7480	74.80%
CYP3A4 substrate	+	0.5349	53.49%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.7993	79.93%
CYP3A4 inhibition	-	0.7520	75.20%
CYP2C9 inhibition	-	0.7110	71.10%
CYP2C19 inhibition	-	0.6957	69.57%
CYP2D6 inhibition	-	0.8581	85.81%
CYP1A2 inhibition	-	0.6250	62.50%
CYP2C8 inhibition	-	0.8975	89.75%
CYP inhibitory promiscuity	-	0.5591	55.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.6159	61.59%
Eye corrosion	-	0.9668	96.68%
Eye irritation	-	0.8594	85.94%
Skin irritation	-	0.6945	69.45%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5339	53.39%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.5901	59.01%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7863	78.63%
Acute Oral Toxicity (c)	III	0.6562	65.62%
Estrogen receptor binding	-	0.6878	68.78%
Androgen receptor binding	-	0.4883	48.83%
Thyroid receptor binding	-	0.5106	51.06%
Glucocorticoid receptor binding	-	0.6325	63.25%
Aromatase binding	-	0.6664	66.64%
PPAR gamma	-	0.7893	78.93%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9089	90.89%

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	95.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.35%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.29%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.52%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.39%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.58%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.14%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162923713
• LOTUS: LTS0100151
• wikiData: Q104167661