Spironippol

Details

• Internal ID: 2d72b68c-d575-4de8-afe3-4bdc23fb8c1a
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,5S,6R,8R,9R)-2,5,6,8-tetramethyl-7-oxatricyclo[6.2.2.01,6]dodec-2-en-9-ol
• SMILES (Canonical): CC1CC=C(C23C1(OC(CC2)(C(C3)O)C)C)C
• SMILES (Isomeric): C[C@H]1CC=C([C@]23[C@@]1(O[C@](CC2)([C@@H](C3)O)C)C)C
• InChI: InChI=1S/C15H24O2/c1-10-5-6-11(2)15-8-7-13(3,12(16)9-15)17-14(10,15)4/h6,10,12,16H,5,7-9H2,1-4H3/t10-,12+,13+,14+,15-/m0/s1
• InChI Key: LRHYWZRUDOVGNH-NBRWMIFNSA-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): 29.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.8825	88.25%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5086	50.86%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8318	83.18%
P-glycoprotein inhibitior	-	0.9429	94.29%
P-glycoprotein substrate	-	0.8742	87.42%
CYP3A4 substrate	+	0.5326	53.26%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.7236	72.36%
CYP3A4 inhibition	-	0.7295	72.95%
CYP2C9 inhibition	-	0.8824	88.24%
CYP2C19 inhibition	-	0.6010	60.10%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.7219	72.19%
CYP2C8 inhibition	-	0.8439	84.39%
CYP inhibitory promiscuity	-	0.9150	91.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5914	59.14%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.5603	56.03%
Skin irritation	+	0.5224	52.24%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5427	54.27%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5070	50.70%
skin sensitisation	-	0.6071	60.71%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6163	61.63%
Acute Oral Toxicity (c)	III	0.6765	67.65%
Estrogen receptor binding	-	0.7190	71.90%
Androgen receptor binding	-	0.5197	51.97%
Thyroid receptor binding	-	0.5990	59.90%
Glucocorticoid receptor binding	-	0.6463	64.63%
Aromatase binding	-	0.5308	53.08%
PPAR gamma	-	0.7120	71.20%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8745	87.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	92.30%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.31%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.27%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.74%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.04%	94.75%

Plants that contains it

• Eleutherococcus giraldii
• Lespedeza davidii
• Solanum aethiopicum
• Tectona grandis

Cross-Links

• PubChem: 23424606
• NPASS: NPC200294
• LOTUS: LTS0096881
• wikiData: Q105156140