Seiricardin B

Details

• Internal ID: 76051952-3dfa-42ca-930e-39744f13209f
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,3R,8R)-1,3,7,11-tetramethyl-2-oxatricyclo[5.3.1.04,8]undecan-3-ol
• InChI: InChI=1S/C14H24O2/c1-9-12(2)7-5-11-10(12)6-8-13(9,3)16-14(11,4)15/h9-11,15H,5-8H2,1-4H3/t9?,10-,11?,12?,13-,14-/m1/s1
• InChI Key: KWEHQSJHTLFZSW-BOQRGMFBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• Seiricardin B
• DTXSID40927949
• 1,3,6,9-Tetramethyloctahydro-1H-3,6-methanocyclopenta[c]oxepin-1-ol
• (1R,3R,5aR)-1,3,6,9-Tetramethyloctahydro-1H-3,6-methanocyclopenta[c]oxepin-1-ol
• 3,6-Methano-1H-cyclopent(c)oxepin-1-ol, octahydro-1,3,6,9-tetramethyl-, (1R-(1alpha,3beta,5aalpha,6beta,8aalpha,9R*))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.6467	64.67%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4464	44.64%
OATP2B1 inhibitior	-	0.8453	84.53%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9532	95.32%
P-glycoprotein inhibitior	-	0.9371	93.71%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	+	0.5756	57.56%
CYP2C9 substrate	-	0.6318	63.18%
CYP2D6 substrate	-	0.7491	74.91%
CYP3A4 inhibition	-	0.8531	85.31%
CYP2C9 inhibition	-	0.7941	79.41%
CYP2C19 inhibition	-	0.7565	75.65%
CYP2D6 inhibition	-	0.9691	96.91%
CYP1A2 inhibition	+	0.5704	57.04%
CYP2C8 inhibition	-	0.8737	87.37%
CYP inhibitory promiscuity	-	0.9697	96.97%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6245	62.45%
Eye corrosion	-	0.9667	96.67%
Eye irritation	+	0.5661	56.61%
Skin irritation	+	0.5888	58.88%
Skin corrosion	-	0.8795	87.95%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6207	62.07%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5787	57.87%
skin sensitisation	-	0.6392	63.92%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7099	70.99%
Acute Oral Toxicity (c)	III	0.6828	68.28%
Estrogen receptor binding	-	0.5865	58.65%
Androgen receptor binding	-	0.5153	51.53%
Thyroid receptor binding	-	0.5884	58.84%
Glucocorticoid receptor binding	-	0.7524	75.24%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7883	78.83%
Honey bee toxicity	-	0.8791	87.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8893	88.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.84%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.73%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.58%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.95%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.15%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.46%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.20%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.53%	93.04%
CHEMBL1871	P10275	Androgen Receptor	81.33%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.87%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	80.69%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 183118
• LOTUS: LTS0000096
• wikiData: Q82902663