Nardosinanol A

Details

• Internal ID: 3bea4e8c-c998-49e9-9063-97b416a9f0c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,9S,9aR)-1,9,9a-trimethyl-2,4,5,7,8,9-hexahydro-1H-benzo[e][1]benzofuran
• SMILES (Canonical): CC1CCC=C2C1(C3=C(CC2)OCC3C)C
• SMILES (Isomeric): C[C@H]1CCC=C2[C@@]1(C3=C(CC2)OC[C@H]3C)C
• InChI: InChI=1S/C15H22O/c1-10-9-16-13-8-7-12-6-4-5-11(2)15(12,3)14(10)13/h6,10-11H,4-5,7-9H2,1-3H3/t10-,11+,15-/m1/s1
• InChI Key: SHDASWCVGGMYEP-JRPNMDOOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8737	87.37%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4264	42.64%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7400	74.00%
P-glycoprotein inhibitior	-	0.8635	86.35%
P-glycoprotein substrate	-	0.8210	82.10%
CYP3A4 substrate	-	0.5242	52.42%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7294	72.94%
CYP3A4 inhibition	-	0.7656	76.56%
CYP2C9 inhibition	-	0.7779	77.79%
CYP2C19 inhibition	-	0.5511	55.11%
CYP2D6 inhibition	-	0.9178	91.78%
CYP1A2 inhibition	-	0.5980	59.80%
CYP2C8 inhibition	-	0.6820	68.20%
CYP inhibitory promiscuity	+	0.5137	51.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4594	45.94%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.8465	84.65%
Skin irritation	-	0.7160	71.60%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6820	68.20%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.5693	56.93%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5558	55.58%
Acute Oral Toxicity (c)	III	0.7316	73.16%
Estrogen receptor binding	-	0.8072	80.72%
Androgen receptor binding	-	0.6230	62.30%
Thyroid receptor binding	-	0.6152	61.52%
Glucocorticoid receptor binding	-	0.7493	74.93%
Aromatase binding	-	0.7190	71.90%
PPAR gamma	-	0.7775	77.75%
Honey bee toxicity	-	0.8355	83.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9792	97.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.37%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.65%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.61%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.42%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.20%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.25%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.03%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101860558
• LOTUS: LTS0118852
• wikiData: Q105252886