Tramspiroin C

Details

• Internal ID: 4d9d8f3b-9494-49cd-989b-5297b733f196
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (1'R,3S,3aR,6S,7R,7aS)-2',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-2H-1-benzofuran-7,4'-cyclopent-2-ene]-1'-ol
• InChI: InChI=1S/C15H24O2/c1-9-6-15(7-13(9)16)11(3)4-5-12-10(2)8-17-14(12)15/h6,10-14,16H,4-5,7-8H2,1-3H3/t10-,11+,12-,13-,14+,15-/m1/s1
• InChI Key: IAEABCWVVYXBSR-ZAQNNHEOSA-N
• Popularity: 2 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: 2.60
• Atomic LogP (AlogP): 2.76
• 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	+	0.9974	99.74%
Caco-2	+	0.8713	87.13%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5124	51.24%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8744	87.44%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9022	90.22%
P-glycoprotein inhibitior	-	0.9212	92.12%
P-glycoprotein substrate	-	0.6940	69.40%
CYP3A4 substrate	+	0.5537	55.37%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.7055	70.55%
CYP3A4 inhibition	-	0.7276	72.76%
CYP2C9 inhibition	-	0.9213	92.13%
CYP2C19 inhibition	-	0.8597	85.97%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.6442	64.42%
CYP2C8 inhibition	-	0.8075	80.75%
CYP inhibitory promiscuity	-	0.8795	87.95%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5231	52.31%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.9559	95.59%
Skin irritation	-	0.5323	53.23%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5709	57.09%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6041	60.41%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7979	79.79%
Acute Oral Toxicity (c)	III	0.7064	70.64%
Estrogen receptor binding	-	0.6112	61.12%
Androgen receptor binding	+	0.5513	55.13%
Thyroid receptor binding	+	0.6232	62.32%
Glucocorticoid receptor binding	-	0.4694	46.94%
Aromatase binding	-	0.7925	79.25%
PPAR gamma	-	0.6694	66.94%
Honey bee toxicity	-	0.8041	80.41%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8704	87.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.46%	83.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.43%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.52%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.01%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.61%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.64%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.44%	92.94%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.00%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584038
• LOTUS: LTS0057606
• wikiData: Q77278818