2-(hydroxymethyl)-3,5,5,6b-tetramethyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopropa[e]indene-1a-carbaldehyde

Details

• Internal ID: 67398776-78ce-460a-800c-5d8c6270a111
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-(hydroxymethyl)-3,5,5,6b-tetramethyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopropa[e]indene-1a-carbaldehyde
• SMILES (Canonical): CC1C2CC(CC2C3(CC3(C1CO)C=O)C)(C)C
• SMILES (Isomeric): CC1C2CC(CC2C3(CC3(C1CO)C=O)C)(C)C
• InChI: InChI=1S/C16H26O2/c1-10-11-5-14(2,3)6-12(11)15(4)8-16(15,9-18)13(10)7-17/h9-13,17H,5-8H2,1-4H3
• InChI Key: OQGRKMOEWMSLFR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₂
• Molecular Weight: 250.38 g/mol
• Exact Mass: 250.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6495	64.95%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6055	60.55%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9114	91.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7697	76.97%
P-glycoprotein inhibitior	-	0.9171	91.71%
P-glycoprotein substrate	-	0.8293	82.93%
CYP3A4 substrate	+	0.5144	51.44%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.7333	73.33%
CYP3A4 inhibition	-	0.8097	80.97%
CYP2C9 inhibition	-	0.7239	72.39%
CYP2C19 inhibition	-	0.8084	80.84%
CYP2D6 inhibition	-	0.9273	92.73%
CYP1A2 inhibition	-	0.6544	65.44%
CYP2C8 inhibition	-	0.8821	88.21%
CYP inhibitory promiscuity	-	0.8332	83.32%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8130	81.30%
Carcinogenicity (trinary)	Non-required	0.6950	69.50%
Eye corrosion	-	0.9202	92.02%
Eye irritation	-	0.9576	95.76%
Skin irritation	-	0.6611	66.11%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	+	0.5022	50.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.5373	53.73%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5866	58.66%
Acute Oral Toxicity (c)	III	0.5750	57.50%
Estrogen receptor binding	-	0.5953	59.53%
Androgen receptor binding	+	0.6494	64.94%
Thyroid receptor binding	+	0.5352	53.52%
Glucocorticoid receptor binding	-	0.5498	54.98%
Aromatase binding	+	0.6467	64.67%
PPAR gamma	-	0.7497	74.97%
Honey bee toxicity	-	0.8992	89.92%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9836	98.36%

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	98.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.28%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.82%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.15%	89.34%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.31%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.79%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.73%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.14%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.00%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.91%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.00%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162921749
• LOTUS: LTS0260133
• wikiData: Q104193619