Tramspiroin B

Details

• Internal ID: 0923a5bf-03e0-4a04-9357-a1657a6a849c
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (3S,3aR,5'S,6S,7R,7aS)-5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
• SMILES (Canonical): CC1CCC2C(C(=O)OC2C13CC(C(=C3)C)O)C
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@@H](C(=O)O[C@@H]2[C@]13C[C@@H](C(=C3)C)O)C
• InChI: InChI=1S/C15H22O3/c1-8-6-15(7-12(8)16)9(2)4-5-11-10(3)14(17)18-13(11)15/h6,9-13,16H,4-5,7H2,1-3H3/t9-,10-,11+,12-,13-,15+/m0/s1
• InChI Key: YFEHCRSOHCIZLB-MRWSCNBVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• 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	+	0.9966	99.66%
Caco-2	+	0.8532	85.32%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6071	60.71%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9718	97.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9011	90.11%
P-glycoprotein inhibitior	-	0.9219	92.19%
P-glycoprotein substrate	-	0.7398	73.98%
CYP3A4 substrate	+	0.5733	57.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8294	82.94%
CYP3A4 inhibition	-	0.6569	65.69%
CYP2C9 inhibition	-	0.9518	95.18%
CYP2C19 inhibition	-	0.9104	91.04%
CYP2D6 inhibition	-	0.9574	95.74%
CYP1A2 inhibition	-	0.5812	58.12%
CYP2C8 inhibition	-	0.9355	93.55%
CYP inhibitory promiscuity	-	0.9497	94.97%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5510	55.10%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9575	95.75%
Skin irritation	+	0.7033	70.33%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	-	0.7244	72.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5992	59.92%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6472	64.72%
skin sensitisation	-	0.5845	58.45%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4613	46.13%
Acute Oral Toxicity (c)	III	0.5680	56.80%
Estrogen receptor binding	+	0.5267	52.67%
Androgen receptor binding	-	0.4906	49.06%
Thyroid receptor binding	+	0.5412	54.12%
Glucocorticoid receptor binding	+	0.5782	57.82%
Aromatase binding	-	0.8172	81.72%
PPAR gamma	-	0.6596	65.96%
Honey bee toxicity	-	0.8783	87.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9704	97.04%

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	91.20%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.51%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.18%	93.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.54%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.21%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.19%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.15%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.13%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.25%	94.00%
CHEMBL1871	P10275	Androgen Receptor	83.99%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.86%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.49%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.12%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585513
• LOTUS: LTS0186055
• wikiData: Q77424227