Saturnispol C

Details

• Internal ID: 96808a2f-ac20-4509-add9-274b6eec313a
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
• SMILES (Canonical): CC=CC=CC(=C1C2CC(C(C1=O)(C(=O)C2(C)O)C)C3=CC=CC=C3)O
• SMILES (Isomeric): CC=CC=CC(=C1[C@@H]2C[C@H]([C@](C1=O)(C(=O)[C@]2(C)O)C)C3=CC=CC=C3)O
• InChI: InChI=1S/C22H24O4/c1-4-5-7-12-17(23)18-16-13-15(14-10-8-6-9-11-14)21(2,19(18)24)20(25)22(16,3)26/h4-12,15-16,23,26H,13H2,1-3H3/t15-,16-,21+,22+/m0/s1
• InChI Key: BYTNTFUMKVJFHV-RZTYQLBFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₄
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.5668	56.68%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8190	81.90%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.8992	89.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6557	65.57%
P-glycoprotein inhibitior	-	0.7378	73.78%
P-glycoprotein substrate	-	0.7620	76.20%
CYP3A4 substrate	+	0.5908	59.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.8795	87.95%
CYP2C9 inhibition	-	0.5507	55.07%
CYP2C19 inhibition	-	0.5998	59.98%
CYP2D6 inhibition	-	0.8643	86.43%
CYP1A2 inhibition	-	0.7648	76.48%
CYP2C8 inhibition	-	0.7225	72.25%
CYP inhibitory promiscuity	-	0.6881	68.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8833	88.33%
Carcinogenicity (trinary)	Non-required	0.5585	55.85%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9334	93.34%
Skin irritation	-	0.6068	60.68%
Skin corrosion	-	0.9266	92.66%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6845	68.45%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	-	0.6097	60.97%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5899	58.99%
Acute Oral Toxicity (c)	III	0.5700	57.00%
Estrogen receptor binding	+	0.7205	72.05%
Androgen receptor binding	+	0.5763	57.63%
Thyroid receptor binding	-	0.4917	49.17%
Glucocorticoid receptor binding	-	0.4673	46.73%
Aromatase binding	+	0.5911	59.11%
PPAR gamma	+	0.7519	75.19%
Honey bee toxicity	-	0.8880	88.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9937	99.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.08%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.52%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	89.93%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.72%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.53%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.64%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.26%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590668
• LOTUS: LTS0258125
• wikiData: Q104949892