Nambinone A

Details

• Internal ID: ccef4e52-bfe5-4dec-aabd-338898dedcd8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids
• IUPAC Name: (1R,1aS,4R,7S,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7,7a-trimethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
• InChI: InChI=1S/C15H22O3/c1-8-4-5-10(17)9-6-11(18)12-13(15(8,9)3)14(12,2)7-16/h6,8,10,12-13,16-17H,4-5,7H2,1-3H3/t8-,10+,12-,13+,14-,15+/m0/s1
• InChI Key: OXMLIAHQTBPUGH-BFDUEXLHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.8691	86.91%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6755	67.55%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.8961	89.61%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5416	54.16%
BSEP inhibitior	-	0.9574	95.74%
P-glycoprotein inhibitior	-	0.9320	93.20%
P-glycoprotein substrate	-	0.7622	76.22%
CYP3A4 substrate	+	0.5634	56.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.7318	73.18%
CYP2C9 inhibition	-	0.7899	78.99%
CYP2C19 inhibition	-	0.8713	87.13%
CYP2D6 inhibition	-	0.8860	88.60%
CYP1A2 inhibition	-	0.7455	74.55%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.7620	76.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9414	94.14%
Skin irritation	-	0.6390	63.90%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6811	68.11%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	-	0.6822	68.22%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5523	55.23%
Acute Oral Toxicity (c)	III	0.7004	70.04%
Estrogen receptor binding	+	0.5987	59.87%
Androgen receptor binding	+	0.6304	63.04%
Thyroid receptor binding	+	0.5969	59.69%
Glucocorticoid receptor binding	+	0.6680	66.80%
Aromatase binding	-	0.6942	69.42%
PPAR gamma	-	0.7924	79.24%
Honey bee toxicity	-	0.9344	93.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8968	89.68%

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	94.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.63%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.19%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.09%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586805
• LOTUS: LTS0165150
• wikiData: Q77514981