(1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol

Details

• Internal ID: 976be43b-a1ed-4849-8fbd-db14aae0f41f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1aS,3aS,4R,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-4-ol
• SMILES (Canonical): CC1(CC2C(C1O)C=C(C3(C2(C3)C)CO)CO)C
• SMILES (Isomeric): C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC([C@@H]3O)(C)C)CO)CO
• InChI: InChI=1S/C15H24O3/c1-13(2)5-11-10(12(13)18)4-9(6-16)15(8-17)7-14(11,15)3/h4,10-12,16-18H,5-8H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1
• InChI Key: LVQOBXLJXOFPFL-CWFCOSEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.6714	67.14%
Blood Brain Barrier	+	0.7135	71.35%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5344	53.44%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8343	83.43%
BSEP inhibitior	-	0.9058	90.58%
P-glycoprotein inhibitior	-	0.9581	95.81%
P-glycoprotein substrate	-	0.7634	76.34%
CYP3A4 substrate	+	0.5161	51.61%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.7072	70.72%
CYP2C9 inhibition	-	0.6889	68.89%
CYP2C19 inhibition	-	0.7648	76.48%
CYP2D6 inhibition	-	0.9028	90.28%
CYP1A2 inhibition	-	0.7718	77.18%
CYP2C8 inhibition	-	0.8791	87.91%
CYP inhibitory promiscuity	-	0.5998	59.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.6317	63.17%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.7263	72.63%
Skin corrosion	-	0.9481	94.81%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6113	61.13%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6582	65.82%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6333	63.33%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	-	0.6142	61.42%
Androgen receptor binding	+	0.6509	65.09%
Thyroid receptor binding	-	0.5279	52.79%
Glucocorticoid receptor binding	+	0.5443	54.43%
Aromatase binding	+	0.5966	59.66%
PPAR gamma	-	0.7892	78.92%
Honey bee toxicity	-	0.8720	87.20%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9899	98.99%

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	97.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.10%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.53%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.70%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.17%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.63%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	82.72%	97.79%
CHEMBL2581	P07339	Cathepsin D	81.75%	98.95%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101131588
• LOTUS: LTS0224180
• wikiData: Q105157996