Spirocurvulaide

Details

• Internal ID: 6bb8309b-5544-435f-af52-d338532fa988
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2E,4E,6E)-7-[(1S,3S,6S,8R,8aR)-5',6,8-trimethyl-3',7-dioxospiro[1,2,5,6,8,8a-hexahydronaphthalene-3,2'-furan]-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
• InChI: InChI=1S/C25H30O5/c1-14(6-7-22(27)28)8-15(2)9-19-12-25(21(26)11-17(4)30-25)13-20-10-16(3)24(29)18(5)23(19)20/h6-9,11,13,16,18-19,23H,10,12H2,1-5H3,(H,27,28)/b7-6+,14-8+,15-9+/t16-,18+,19+,23-,25-/m0/s1
• InChI Key: LBTHRNSBFIKBPH-CPSQOLORSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₅
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.20932405 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.57
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	-	0.6005	60.05%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6415	64.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8753	87.53%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9877	98.77%
P-glycoprotein inhibitior	+	0.6926	69.26%
P-glycoprotein substrate	+	0.5593	55.93%
CYP3A4 substrate	+	0.6266	62.66%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.8172	81.72%
CYP2C9 inhibition	-	0.9096	90.96%
CYP2C19 inhibition	-	0.9397	93.97%
CYP2D6 inhibition	-	0.9703	97.03%
CYP1A2 inhibition	-	0.7719	77.19%
CYP2C8 inhibition	-	0.6619	66.19%
CYP inhibitory promiscuity	-	0.9078	90.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Danger	0.4105	41.05%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9669	96.69%
Skin irritation	+	0.5305	53.05%
Skin corrosion	-	0.9096	90.96%
Ames mutagenesis	-	0.5637	56.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3925	39.25%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7154	71.54%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4501	45.01%
Acute Oral Toxicity (c)	III	0.4298	42.98%
Estrogen receptor binding	+	0.8082	80.82%
Androgen receptor binding	+	0.7891	78.91%
Thyroid receptor binding	+	0.5840	58.40%
Glucocorticoid receptor binding	+	0.7951	79.51%
Aromatase binding	+	0.5352	53.52%
PPAR gamma	+	0.6201	62.01%
Honey bee toxicity	-	0.7830	78.30%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9780	97.80%

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	95.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.62%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.00%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.38%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.36%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.29%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.20%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.18%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.10%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	81.15%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.16%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.06%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682459
• LOTUS: LTS0233707
• wikiData: Q105149642