Monachosorin B

Details

• Internal ID: b5c59a1a-b99a-4ae3-85be-dd08c699a22c
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one
• SMILES (Canonical): CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CC3=C(C(=C4C(=C3)CCC4=O)C)CCO
• SMILES (Isomeric): CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CC3=C(C(=C4C(=C3)CCC4=O)C)CCO
• InChI: InChI=1S/C26H30O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-11,20,27-28H,4-9,12-13H2,1-3H3
• InChI Key: MHRLIGSUOLNOPY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₄
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.5061	50.61%
Blood Brain Barrier	-	0.5431	54.31%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8595	85.95%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.8763	87.63%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7797	77.97%
P-glycoprotein inhibitior	-	0.6195	61.95%
P-glycoprotein substrate	-	0.6526	65.26%
CYP3A4 substrate	+	0.5568	55.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8047	80.47%
CYP3A4 inhibition	-	0.5642	56.42%
CYP2C9 inhibition	-	0.7857	78.57%
CYP2C19 inhibition	-	0.7792	77.92%
CYP2D6 inhibition	-	0.8569	85.69%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6448	64.48%
CYP inhibitory promiscuity	-	0.8782	87.82%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.7440	74.40%
Eye corrosion	-	0.9951	99.51%
Eye irritation	-	0.8506	85.06%
Skin irritation	-	0.7892	78.92%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4299	42.99%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8802	88.02%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6468	64.68%
Acute Oral Toxicity (c)	III	0.6990	69.90%
Estrogen receptor binding	+	0.8647	86.47%
Androgen receptor binding	+	0.6907	69.07%
Thyroid receptor binding	-	0.5347	53.47%
Glucocorticoid receptor binding	+	0.7485	74.85%
Aromatase binding	-	0.5086	50.86%
PPAR gamma	+	0.6019	60.19%
Honey bee toxicity	-	0.8700	87.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9809	98.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.18%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.66%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.22%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.47%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.57%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.37%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	81.20%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.08%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.87%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.84%	97.09%

Plants that contains it

• Monachosorum arakii
• Monachosorum maximowiczii

Cross-Links

• PubChem: 13854555
• LOTUS: LTS0184888
• wikiData: Q105164032