Vellerol

Details

• Internal ID: f71777be-d00c-4f16-b17d-2fa5665af442
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: (3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde
• SMILES (Canonical): CC1C=C(C(=CC2C1CC(C2)(C)C)CO)C=O
• SMILES (Isomeric): C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)C=O
• InChI: InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3/t10-,11+,14+/m0/s1
• InChI Key: VLSLDDINWGVCNM-MISXGVKJSA-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: 2.40
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 96910-72-4
• DTXSID80242623
• (3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde
• 6-Azulenecarboxaldehyde, 1,2,3,3a,4,8a-hexahydro-7-(hydroxymethyl)-2,2,4-trimethyl-, (3aR-(3aalpha,4alpha,8aalpha))-
• RefChem:193900
• DTXCID10165114
• CHEMBL479504
• CHEBI:215212

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8894	88.94%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6100	61.00%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8720	87.20%
OATP1B3 inhibitior	+	0.8829	88.29%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8831	88.31%
P-glycoprotein inhibitior	-	0.9296	92.96%
P-glycoprotein substrate	-	0.8486	84.86%
CYP3A4 substrate	+	0.5199	51.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.8481	84.81%
CYP2C9 inhibition	-	0.8159	81.59%
CYP2C19 inhibition	-	0.8215	82.15%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.7678	76.78%
CYP2C8 inhibition	-	0.8696	86.96%
CYP inhibitory promiscuity	-	0.8160	81.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7817	78.17%
Carcinogenicity (trinary)	Non-required	0.6268	62.68%
Eye corrosion	-	0.9345	93.45%
Eye irritation	-	0.9380	93.80%
Skin irritation	-	0.5392	53.92%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6632	66.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.5296	52.96%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.5311	53.11%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6110	61.10%
Acute Oral Toxicity (c)	III	0.7373	73.73%
Estrogen receptor binding	-	0.5998	59.98%
Androgen receptor binding	-	0.7680	76.80%
Thyroid receptor binding	+	0.6254	62.54%
Glucocorticoid receptor binding	-	0.7251	72.51%
Aromatase binding	-	0.7663	76.63%
PPAR gamma	-	0.7025	70.25%
Honey bee toxicity	-	0.8658	86.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9894	98.94%

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	97.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.39%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.25%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.00%	97.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.24%	90.24%

Plants that contains it

• Stephania delavayi

Cross-Links

• PubChem: 180721
• NPASS: NPC263698
• LOTUS: LTS0013457
• wikiData: Q77497929