(1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one

Details

• Internal ID: 28ef7958-80bc-4551-ad72-095c7130dd9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1aR,2S,3aR,6aS,6bR)-1a,2-bis(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one
• InChI: InChI=1S/C15H24O3/c1-13(2)4-9-10(5-13)14(3)7-15(14,8-17)11(6-16)12(9)18/h9-11,16-17H,4-8H2,1-3H3/t9-,10+,11+,14-,15-/m1/s1
• InChI Key: OKTHASHGAIQNFF-CDYMVBJSSA-N
• Popularity: 2 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): 57.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.7057	70.57%
Blood Brain Barrier	+	0.7635	76.35%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6531	65.31%
OATP2B1 inhibitior	-	0.8389	83.89%
OATP1B1 inhibitior	+	0.8791	87.91%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8567	85.67%
BSEP inhibitior	-	0.9040	90.40%
P-glycoprotein inhibitior	-	0.9399	93.99%
P-glycoprotein substrate	-	0.8835	88.35%
CYP3A4 substrate	+	0.5271	52.71%
CYP2C9 substrate	-	0.8190	81.90%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	-	0.8586	85.86%
CYP2C9 inhibition	-	0.6527	65.27%
CYP2C19 inhibition	-	0.7463	74.63%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.7057	70.57%
CYP2C8 inhibition	-	0.9269	92.69%
CYP inhibitory promiscuity	-	0.8859	88.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.6331	63.31%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.6199	61.99%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7099	70.99%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7522	75.22%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6699	66.99%
Acute Oral Toxicity (c)	III	0.4946	49.46%
Estrogen receptor binding	-	0.4934	49.34%
Androgen receptor binding	+	0.6317	63.17%
Thyroid receptor binding	-	0.5686	56.86%
Glucocorticoid receptor binding	+	0.6226	62.26%
Aromatase binding	+	0.6274	62.74%
PPAR gamma	-	0.6452	64.52%
Honey bee toxicity	-	0.9137	91.37%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9727	97.27%

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	96.54%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.09%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.29%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.60%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.04%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.43%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.84%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.31%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.42%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.32%	89.34%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.53%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163032613
• LOTUS: LTS0013076
• wikiData: Q105193750