Isovellerol

Details

• Internal ID: 81d8e288-5f8f-4ef3-bc21-f8a54eb7a912
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: (1aS,3aS,6aS,6bR)-2-(hydroxymethyl)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carbaldehyde
• InChI: InChI=1S/C15H22O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,9-10,12,16H,5-8H2,1-3H3/t10-,12+,14-,15-/m1/s1
• InChI Key: MRWQPWOAWYZTBU-DZGBDDFRSA-N
• Popularity: 4 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): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 96910-70-2
• CCRIS 1714
• BRN 5479902
• Cycloprop(e)indene-1a(1H)-carboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-2-(hydroxymethyl)-5,5,6b-trimethyl-, (1aS-(1a-alpha,3a-beta,6a-beta,6b-alpha))-
• DTXSID20914256
• 2-(Hydroxymethyl)-5,5,6b-trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa[e]indene-1a(1H)-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7737	77.37%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5721	57.21%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.8671	86.71%
OATP1B3 inhibitior	+	0.8896	88.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6450	64.50%
P-glycoprotein inhibitior	-	0.9609	96.09%
P-glycoprotein substrate	-	0.9049	90.49%
CYP3A4 substrate	+	0.5144	51.44%
CYP2C9 substrate	-	0.6015	60.15%
CYP2D6 substrate	-	0.7543	75.43%
CYP3A4 inhibition	-	0.8178	81.78%
CYP2C9 inhibition	-	0.7110	71.10%
CYP2C19 inhibition	-	0.7312	73.12%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	-	0.6956	69.56%
CYP2C8 inhibition	-	0.8373	83.73%
CYP inhibitory promiscuity	-	0.5993	59.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8430	84.30%
Carcinogenicity (trinary)	Non-required	0.6412	64.12%
Eye corrosion	-	0.9656	96.56%
Eye irritation	-	0.9393	93.93%
Skin irritation	-	0.5788	57.88%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	+	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6572	65.72%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6348	63.48%
skin sensitisation	+	0.4804	48.04%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5570	55.70%
Acute Oral Toxicity (c)	III	0.6803	68.03%
Estrogen receptor binding	-	0.7538	75.38%
Androgen receptor binding	+	0.5303	53.03%
Thyroid receptor binding	-	0.6083	60.83%
Glucocorticoid receptor binding	-	0.5306	53.06%
Aromatase binding	-	0.5094	50.94%
PPAR gamma	-	0.7966	79.66%
Honey bee toxicity	-	0.9078	90.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9951	99.51%

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	97.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.92%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.91%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.73%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.16%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.46%	97.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.63%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57144
• LOTUS: LTS0011755
• wikiData: Q82885026