Mitissimols C

Details

• Internal ID: 16333d9b-5509-4785-8728-210492b416c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
• SMILES (Canonical): CC1=CC(C(C=CC(=O)C(=CC(C1)O)C)(C)C)O
• SMILES (Isomeric): C/C/1=C\[C@H](C(/C=C/C(=O)/C(=C/[C@H](C1)O)/C)(C)C)O
• InChI: InChI=1S/C15H22O3/c1-10-7-12(16)9-11(2)13(17)5-6-15(3,4)14(18)8-10/h5-6,8-9,12,14,16,18H,7H2,1-4H3/b6-5+,10-8+,11-9+/t12-,14+/m0/s1
• InChI Key: PVVLNRSGNUTYNS-XKLHFPRASA-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): 57.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• InChI=1/C15H22O3/c1-10-7-12(16)9-11(2)13(17)5-6-15(3,4)14(18)8-10/h5-6,8-9,12,14,16,18H,7H2,1-4H3/b6-5+,10-8+,11-9+/t12-,14+/m0/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8533	85.33%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6934	69.34%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.9740	97.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8039	80.39%
P-glycoprotein inhibitior	-	0.9460	94.60%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	+	0.5289	52.89%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.7872	78.72%
CYP2C9 inhibition	-	0.8326	83.26%
CYP2C19 inhibition	-	0.7781	77.81%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	-	0.8470	84.70%
CYP2C8 inhibition	-	0.9577	95.77%
CYP inhibitory promiscuity	-	0.7805	78.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8144	81.44%
Carcinogenicity (trinary)	Non-required	0.5117	51.17%
Eye corrosion	-	0.9561	95.61%
Eye irritation	+	0.6043	60.43%
Skin irritation	+	0.5211	52.11%
Skin corrosion	-	0.8684	86.84%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5926	59.26%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5857	58.57%
skin sensitisation	+	0.7672	76.72%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6470	64.70%
Acute Oral Toxicity (c)	III	0.7327	73.27%
Estrogen receptor binding	-	0.6983	69.83%
Androgen receptor binding	-	0.7734	77.34%
Thyroid receptor binding	-	0.6454	64.54%
Glucocorticoid receptor binding	-	0.5657	56.57%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5785	57.85%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8181	81.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.75%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.94%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.82%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.04%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.93%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.76%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.28%	95.89%

Plants that contains it

• Anastatica hierochuntica
• Maclura cochinchinensis

Cross-Links

• PubChem: 15939741
• NPASS: NPC306285
• LOTUS: LTS0097593
• wikiData: Q75059128