Vuwotuvajxtkiv-udyjriamsa-

Details

• Internal ID: f73e386f-fece-40cc-90a2-3ef256dfdea3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,5R,6R,7S,10S)-10-hydroperoxy-1,5-dimethyl-8-propan-2-yl-11,12-dioxatricyclo[5.3.2.02,6]dodec-8-ene
• SMILES (Canonical): CC1CCC2C1C3C(=CC(C2(OO3)C)OO)C(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@H]2[C@@H]1[C@H]3C(=C[C@@H]([C@@]2(OO3)C)OO)C(C)C
• InChI: InChI=1S/C15H24O4/c1-8(2)10-7-12(17-16)15(4)11-6-5-9(3)13(11)14(10)18-19-15/h7-9,11-14,16H,5-6H2,1-4H3/t9-,11+,12+,13-,14-,15-/m1/s1
• InChI Key: VUWOTUVAJXTKIV-UDYJRIAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• InChI=1/C15H24O4/c1-8(2)10-7-12(17-16)15(4)11-6-5-9(3)13(11)14(10)18-19-15/h7-9,11-14,16H,5-6H2,1-4H3/t9-,11+,12+,13-,14-,15-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9562	95.62%
Caco-2	+	0.5881	58.81%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4682	46.82%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8707	87.07%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9331	93.31%
P-glycoprotein inhibitior	-	0.8318	83.18%
P-glycoprotein substrate	-	0.7941	79.41%
CYP3A4 substrate	+	0.5978	59.78%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7045	70.45%
CYP3A4 inhibition	-	0.7976	79.76%
CYP2C9 inhibition	-	0.7627	76.27%
CYP2C19 inhibition	-	0.7470	74.70%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.5741	57.41%
CYP2C8 inhibition	-	0.6618	66.18%
CYP inhibitory promiscuity	-	0.8135	81.35%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.6276	62.76%
Skin corrosion	-	0.8815	88.15%
Ames mutagenesis	-	0.6124	61.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.6610	66.10%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7280	72.80%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7025	70.25%
Acute Oral Toxicity (c)	III	0.4624	46.24%
Estrogen receptor binding	+	0.6511	65.11%
Androgen receptor binding	-	0.4909	49.09%
Thyroid receptor binding	+	0.7375	73.75%
Glucocorticoid receptor binding	-	0.5979	59.79%
Aromatase binding	-	0.6630	66.30%
PPAR gamma	+	0.5559	55.59%
Honey bee toxicity	-	0.7395	73.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5650	56.50%
Fish aquatic toxicity	+	0.8701	87.01%

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	96.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.81%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.68%	93.56%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.44%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.87%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.73%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.30%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.46%	96.77%

Plants that contains it

• Alpinia intermedia

Cross-Links

• PubChem: 13855708
• LOTUS: LTS0238098
• wikiData: Q105297489