Sargachromanol M

Details

• Internal ID: 0435392d-361c-473b-b384-7db295470c5f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2E,7E)-10-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-3,7-dimethyl-2-(2-methylprop-1-enyl)deca-2,7-dienal
• InChI: InChI=1S/C27H38O3/c1-19(2)15-24(18-28)21(4)11-7-9-20(3)10-8-13-27(6)14-12-23-17-25(29)16-22(5)26(23)30-27/h10,15-18,29H,7-9,11-14H2,1-6H3/b20-10+,24-21+/t27-/m1/s1
• InChI Key: VYQSISDGHVLRPS-CWBAOMBQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₃
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.28209507 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 7.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• CHEMBL462928
• BDBM50483668

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6603	66.03%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7752	77.52%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8251	82.51%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9466	94.66%
P-glycoprotein inhibitior	+	0.8387	83.87%
P-glycoprotein substrate	-	0.5317	53.17%
CYP3A4 substrate	+	0.6965	69.65%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.7601	76.01%
CYP3A4 inhibition	-	0.6464	64.64%
CYP2C9 inhibition	-	0.6662	66.62%
CYP2C19 inhibition	+	0.5717	57.17%
CYP2D6 inhibition	-	0.8254	82.54%
CYP1A2 inhibition	-	0.5228	52.28%
CYP2C8 inhibition	+	0.6960	69.60%
CYP inhibitory promiscuity	-	0.5251	52.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7130	71.30%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.8346	83.46%
Skin irritation	-	0.6905	69.05%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9345	93.45%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5351	53.51%
skin sensitisation	-	0.6569	65.69%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6970	69.70%
Acute Oral Toxicity (c)	III	0.7136	71.36%
Estrogen receptor binding	+	0.8907	89.07%
Androgen receptor binding	+	0.5595	55.95%
Thyroid receptor binding	+	0.7164	71.64%
Glucocorticoid receptor binding	+	0.5870	58.70%
Aromatase binding	+	0.7136	71.36%
PPAR gamma	+	0.8248	82.48%
Honey bee toxicity	-	0.8267	82.67%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	99.24%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	97.59%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.86%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.60%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.36%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.85%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.91%	94.45%
CHEMBL233	P35372	Mu opioid receptor	84.59%	97.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.11%	85.00%
CHEMBL236	P41143	Delta opioid receptor	82.93%	99.35%
CHEMBL4581	P52732	Kinesin-like protein 1	82.42%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.09%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.94%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11212040
• LOTUS: LTS0007796
• wikiData: Q105299155