Tricycloalternarene E

Details

• Internal ID: d2de0086-e0b4-4357-b440-2017feaeea03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3aS,7S,9aS)-7,9a-dihydroxy-1-(7-hydroxy-6-methylheptan-2-yl)-3a-methyl-5,6,7,9-tetrahydro-3H-cyclopenta[b]chromen-8-one
• InChI: InChI=1S/C21H32O5/c1-13(12-22)5-4-6-14(2)16-9-10-20(3)21(16,25)11-15-18(26-20)8-7-17(23)19(15)24/h9,13-14,17,22-23,25H,4-8,10-12H2,1-3H3/t13?,14?,17-,20-,21-/m0/s1
• InChI Key: QIRMUZGKQFREHZ-VASUFEGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.22497412 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	+	0.6739	67.39%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7767	77.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5637	56.37%
BSEP inhibitior	+	0.8305	83.05%
P-glycoprotein inhibitior	-	0.8528	85.28%
P-glycoprotein substrate	-	0.5738	57.38%
CYP3A4 substrate	+	0.6460	64.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.7586	75.86%
CYP2C9 inhibition	-	0.9228	92.28%
CYP2C19 inhibition	-	0.9135	91.35%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	-	0.8297	82.97%
CYP2C8 inhibition	-	0.7869	78.69%
CYP inhibitory promiscuity	-	0.9192	91.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6242	62.42%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9155	91.55%
Skin irritation	+	0.6386	63.86%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6718	67.18%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4570	45.70%
Acute Oral Toxicity (c)	III	0.6436	64.36%
Estrogen receptor binding	+	0.7251	72.51%
Androgen receptor binding	+	0.6502	65.02%
Thyroid receptor binding	+	0.6723	67.23%
Glucocorticoid receptor binding	+	0.9045	90.45%
Aromatase binding	+	0.6724	67.24%
PPAR gamma	-	0.5485	54.85%
Honey bee toxicity	-	0.9150	91.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9146	91.46%

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	98.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.15%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.67%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.99%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.74%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.61%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.66%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.37%	95.89%
CHEMBL1871	P10275	Androgen Receptor	86.50%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.67%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.24%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.05%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.54%	92.78%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.10%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	81.08%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102520738
• LOTUS: LTS0229431
• wikiData: Q77569716