Velleral

Details

• Internal ID: 92f01741-fcf7-4e0d-a255-c4cbe200c10d
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
• SMILES (Canonical): CC1C=C(C(=CC2C1CC(C2)(C)C)C=O)C=O
• SMILES (Isomeric): C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)C=O)C=O
• InChI: InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-11,14H,6-7H2,1-3H3/t10-,11+,14+/m0/s1
• InChI Key: GUAUUIHVMRMGCT-MISXGVKJSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Lactarane
• (-)-Vellearal
• CHEMBL479316
• 5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3aR,8R,8aR)-
• DTXSID301030304
• LS-188605
• Q7919171
• (3aR,8R,8aR)-1,2,3,3a,8,8a-Hexahydro-2,2,8-trimethyl-5,6-azulenedicarboxaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8844	88.44%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4836	48.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8445	84.45%
P-glycoprotein inhibitior	-	0.9173	91.73%
P-glycoprotein substrate	-	0.8870	88.70%
CYP3A4 substrate	-	0.5160	51.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.7877	78.77%
CYP2C9 inhibition	-	0.7883	78.83%
CYP2C19 inhibition	-	0.7138	71.38%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.7519	75.19%
CYP2C8 inhibition	-	0.9327	93.27%
CYP inhibitory promiscuity	-	0.7527	75.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7117	71.17%
Carcinogenicity (trinary)	Non-required	0.5352	53.52%
Eye corrosion	-	0.9051	90.51%
Eye irritation	-	0.8991	89.91%
Skin irritation	+	0.6083	60.83%
Skin corrosion	-	0.8870	88.70%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6898	68.98%
Micronuclear	-	0.8726	87.26%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.8185	81.85%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7815	78.15%
Acute Oral Toxicity (c)	III	0.6835	68.35%
Estrogen receptor binding	-	0.5400	54.00%
Androgen receptor binding	-	0.7043	70.43%
Thyroid receptor binding	-	0.5566	55.66%
Glucocorticoid receptor binding	-	0.8409	84.09%
Aromatase binding	-	0.6514	65.14%
PPAR gamma	-	0.6907	69.07%
Honey bee toxicity	-	0.7032	70.32%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	93.97%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.14%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.85%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.50%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.60%	94.80%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.65%	92.94%
CHEMBL2581	P07339	Cathepsin D	81.38%	98.95%

Plants that contains it

• Atractylodes lancea
• Atractylodes macrocephala
• Stephania delavayi

Cross-Links

• PubChem: 14412869
• NPASS: NPC183422
• LOTUS: LTS0051996
• wikiData: Q7919171