Blazeispirol Z

Details

• Internal ID: e84499ee-0413-4ac6-bc37-9ad738a365e9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1R,3'R,4'S,6R,10R,11R,12S,13S)-3'-hydroxy-4',5',5',6,10,12-hexamethyl-6-(3-oxobutyl)spiro[14-oxatetracyclo[9.3.2.01,10.02,7]hexadeca-2(7),3,8-triene-13,2'-oxolane]-5-one
• SMILES (Canonical): CC1C2CCC3(C2(C=CC4=C3C=CC(=O)C4(C)CCC(=O)C)C)OC15C(C(C(O5)(C)C)C)O
• SMILES (Isomeric): C[C@H]1[C@H]2CC[C@]3([C@@]2(C=CC4=C3C=CC(=O)[C@]4(C)CCC(=O)C)C)O[C@]15[C@@H]([C@@H](C(O5)(C)C)C)O
• InChI: InChI=1S/C28H38O5/c1-16(29)10-13-25(6)20-11-14-26(7)19-12-15-27(26,21(20)8-9-22(25)30)33-28(17(19)2)23(31)18(3)24(4,5)32-28/h8-9,11,14,17-19,23,31H,10,12-13,15H2,1-7H3/t17-,18-,19+,23+,25+,26+,27-,28-/m0/s1
• InChI Key: JVIAZBVHYUCQQG-NAKLDNGTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₅
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.27192431 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	-	0.5292	52.92%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7671	76.71%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8518	85.18%
OATP1B3 inhibitior	+	0.9085	90.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9305	93.05%
P-glycoprotein inhibitior	+	0.5734	57.34%
P-glycoprotein substrate	-	0.5651	56.51%
CYP3A4 substrate	+	0.7002	70.02%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.7660	76.60%
CYP2C9 inhibition	-	0.8360	83.60%
CYP2C19 inhibition	-	0.9245	92.45%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.7431	74.31%
CYP2C8 inhibition	-	0.5964	59.64%
CYP inhibitory promiscuity	-	0.9207	92.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4459	44.59%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9310	93.10%
Skin irritation	+	0.5337	53.37%
Skin corrosion	-	0.7882	78.82%
Ames mutagenesis	-	0.6224	62.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4242	42.42%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5024	50.24%
skin sensitisation	-	0.7532	75.32%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6126	61.26%
Acute Oral Toxicity (c)	III	0.5546	55.46%
Estrogen receptor binding	+	0.6449	64.49%
Androgen receptor binding	+	0.7287	72.87%
Thyroid receptor binding	+	0.7396	73.96%
Glucocorticoid receptor binding	+	0.7813	78.13%
Aromatase binding	+	0.7258	72.58%
PPAR gamma	+	0.6332	63.32%
Honey bee toxicity	-	0.8558	85.58%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9525	95.25%

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	97.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.42%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.64%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	91.02%	94.50%
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.12%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.79%	90.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.73%	94.80%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.64%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.43%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15516915
• LOTUS: LTS0052236
• wikiData: Q77425239