Aphanamol Ii

Details

• Internal ID: 679bfafa-54ff-4172-acd4-edd5449ba4d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (3S,3aR,8R,8aR)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde
• SMILES (Canonical): CC(C)C1CCC2(C1C=C(CCC2O)C=O)C
• SMILES (Isomeric): CC(C)[C@@H]1CC[C@@]2([C@H]1C=C(CC[C@H]2O)C=O)C
• InChI: InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13-,14+,15+/m0/s1
• InChI Key: VBTLMTQHIPAVNS-BYNSBNAKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL504100

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8066	80.66%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6109	61.09%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8751	87.51%
P-glycoprotein inhibitior	-	0.9125	91.25%
P-glycoprotein substrate	-	0.8687	86.87%
CYP3A4 substrate	+	0.6024	60.24%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.8603	86.03%
CYP2C9 inhibition	-	0.7659	76.59%
CYP2C19 inhibition	-	0.7452	74.52%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	-	0.6577	65.77%
CYP2C8 inhibition	-	0.9394	93.94%
CYP inhibitory promiscuity	-	0.9043	90.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5444	54.44%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8802	88.02%
Skin irritation	+	0.7145	71.45%
Skin corrosion	-	0.9560	95.60%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4421	44.21%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6383	63.83%
skin sensitisation	+	0.5603	56.03%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8101	81.01%
Acute Oral Toxicity (c)	III	0.6578	65.78%
Estrogen receptor binding	-	0.5420	54.20%
Androgen receptor binding	-	0.5397	53.97%
Thyroid receptor binding	-	0.5646	56.46%
Glucocorticoid receptor binding	-	0.4802	48.02%
Aromatase binding	-	0.7458	74.58%
PPAR gamma	-	0.8451	84.51%
Honey bee toxicity	-	0.9111	91.11%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9627	96.27%

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	94.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.48%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.85%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.36%	97.25%
CHEMBL1871	P10275	Androgen Receptor	84.17%	96.43%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.28%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.14%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.71%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.04%	90.71%
CHEMBL5028	O14672	ADAM10	80.73%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.25%	94.75%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.16%	90.24%

Plants that contains it

• Cananga odorata
• Chromolaena laevigata
• Litsea verticillata
• Senecio crassiflorus

Cross-Links

• PubChem: 44566761
• NPASS: NPC261125
• LOTUS: LTS0225875
• wikiData: Q105283487