Nardoeudesmol B

Details

• Internal ID: 7a12261b-932c-4381-b7bd-a3cac951bb00
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
• SMILES (Canonical): CC1=C2CC(CCC2(C(C(C1)O)O)C)C(=C)C
• SMILES (Isomeric): CC1=C2C[C@@H](CC[C@]2([C@@H]([C@H](C1)O)O)C)C(=C)C
• InChI: InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h11,13-14,16-17H,1,5-8H2,2-4H3/t11-,13+,14-,15-/m1/s1
• InChI Key: BUOBNMBIUOBBCC-FAAHXZRKSA-N
• Popularity: 0 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): 40.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.7360	73.60%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5550	55.50%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9357	93.57%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8428	84.28%
P-glycoprotein inhibitior	-	0.9087	90.87%
P-glycoprotein substrate	-	0.8521	85.21%
CYP3A4 substrate	+	0.5471	54.71%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7127	71.27%
CYP3A4 inhibition	-	0.7933	79.33%
CYP2C9 inhibition	-	0.8526	85.26%
CYP2C19 inhibition	-	0.5992	59.92%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	-	0.8090	80.90%
CYP2C8 inhibition	-	0.8944	89.44%
CYP inhibitory promiscuity	-	0.8966	89.66%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.5833	58.33%
Skin irritation	+	0.5213	52.13%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3694	36.94%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6251	62.51%
skin sensitisation	-	0.5864	58.64%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7077	70.77%
Acute Oral Toxicity (c)	III	0.7211	72.11%
Estrogen receptor binding	-	0.7552	75.52%
Androgen receptor binding	-	0.6434	64.34%
Thyroid receptor binding	-	0.5609	56.09%
Glucocorticoid receptor binding	-	0.7302	73.02%
Aromatase binding	-	0.5648	56.48%
PPAR gamma	-	0.7203	72.03%
Honey bee toxicity	-	0.8701	87.01%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9878	98.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.91%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.73%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	86.54%	90.17%
CHEMBL1871	P10275	Androgen Receptor	86.50%	96.43%
CHEMBL2581	P07339	Cathepsin D	85.64%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	84.34%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.93%	95.89%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.69%	92.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.83%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.78%	85.14%
CHEMBL259	P32245	Melanocortin receptor 4	81.11%	95.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.36%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.07%	97.25%

Plants that contains it

• Humulus scandens
• Kopsia flavida
• Ribes sanguineum
• Stachys chinensis

Cross-Links

• PubChem: 102496245
• NPASS: NPC219862