9-Hydroxyvelleral

Details

• Internal ID: b45a492d-f47d-447f-9024-5027c1540c5d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,3,8,8a-tetrahydroazulene-5,6-dicarbaldehyde
• SMILES (Canonical): CC1C=C(C(=CC2(C1CC(C2)(C)C)O)C=O)C=O
• SMILES (Isomeric): C[C@H]1C=C(C(=C[C@]2([C@@H]1CC(C2)(C)C)O)C=O)C=O
• InChI: InChI=1S/C15H20O3/c1-10-4-11(7-16)12(8-17)5-15(18)9-14(2,3)6-13(10)15/h4-5,7-8,10,13,18H,6,9H2,1-3H3/t10-,13+,15-/m0/s1
• InChI Key: ABDLNDXNWOFSAT-ZBINZKHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 96910-73-5
• CCRIS 1707
• 5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-3a-hydroxy-2,2,8-trimethyl-, (3aS-(3a-alpha,8-alpha,8a-alpha))-
• DTXSID40242624
• (3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,3,8,8a-tetrahydroazulene-5,6-dicarbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8359	83.59%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6956	69.56%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9272	92.72%
P-glycoprotein inhibitior	-	0.9111	91.11%
P-glycoprotein substrate	-	0.8423	84.23%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.6541	65.41%
CYP2C9 inhibition	-	0.7759	77.59%
CYP2C19 inhibition	-	0.8148	81.48%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.8618	86.18%
CYP2C8 inhibition	-	0.9038	90.38%
CYP inhibitory promiscuity	-	0.9106	91.06%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5359	53.59%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.9343	93.43%
Skin irritation	+	0.5733	57.33%
Skin corrosion	-	0.9004	90.04%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3657	36.57%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	+	0.5136	51.36%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5897	58.97%
Acute Oral Toxicity (c)	II	0.4503	45.03%
Estrogen receptor binding	+	0.6810	68.10%
Androgen receptor binding	-	0.4925	49.25%
Thyroid receptor binding	+	0.5543	55.43%
Glucocorticoid receptor binding	-	0.7863	78.63%
Aromatase binding	-	0.6249	62.49%
PPAR gamma	+	0.5496	54.96%
Honey bee toxicity	-	0.8557	85.57%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9791	97.91%

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	96.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.69%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.29%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.06%	92.94%
CHEMBL4208	P20618	Proteasome component C5	80.11%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57146
• LOTUS: LTS0216801
• wikiData: Q83126434