Nigriterpene E

Details

• Internal ID: 62baf8bd-b115-4341-bb17-9b529467a1d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-[(2S,3R,8S,8aR)-3-hydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enal
• SMILES (Canonical): CC1CCCC2=CC(C(CC12C)C(=C)C=O)O
• SMILES (Isomeric): C[C@H]1CCCC2=C[C@H]([C@@H](C[C@]12C)C(=C)C=O)O
• InChI: InChI=1S/C15H22O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,9,11,13-14,17H,1,4-6,8H2,2-3H3/t11-,13-,14+,15+/m0/s1
• InChI Key: WXHOVSPTBDPGDA-SPWCGHHHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL4097261

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6755	67.55%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7285	72.85%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.9119	91.19%
P-glycoprotein inhibitior	-	0.9417	94.17%
P-glycoprotein substrate	-	0.8704	87.04%
CYP3A4 substrate	+	0.5575	55.75%
CYP2C9 substrate	-	0.6551	65.51%
CYP2D6 substrate	-	0.7798	77.98%
CYP3A4 inhibition	-	0.7191	71.91%
CYP2C9 inhibition	-	0.7611	76.11%
CYP2C19 inhibition	-	0.5743	57.43%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.7136	71.36%
CYP2C8 inhibition	-	0.7613	76.13%
CYP inhibitory promiscuity	-	0.8215	82.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4885	48.85%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9477	94.77%
Skin irritation	-	0.5185	51.85%
Skin corrosion	-	0.9593	95.93%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5430	54.30%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	+	0.6059	60.59%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5649	56.49%
Acute Oral Toxicity (c)	III	0.7019	70.19%
Estrogen receptor binding	-	0.7738	77.38%
Androgen receptor binding	-	0.7290	72.90%
Thyroid receptor binding	-	0.7313	73.13%
Glucocorticoid receptor binding	-	0.6145	61.45%
Aromatase binding	-	0.5709	57.09%
PPAR gamma	-	0.7689	76.89%
Honey bee toxicity	-	0.9116	91.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.97%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.07%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.43%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.24%	86.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.53%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.56%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.38%	95.89%

Plants that contains it

• Garcinia yunnanensis

Cross-Links

• PubChem: 137661554
• LOTUS: LTS0111636
• wikiData: Q104944868