Marsformoxide B

Details

• Internal ID: 8a929740-506c-4a15-8dd1-ceafe51c632c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [(1S,2R,4S,5R,6S,9S,11R,14R,18R,23R)-1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-yl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C4C(O4)C5(C3=CCC6(C5CC(CC6)(C)C)C)C)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]5(C3=CC[C@@]6([C@H]5CC(CC6)(C)C)C)C)C)C
• InChI: InChI=1S/C32H50O3/c1-19(33)34-23-12-15-30(7)20(28(23,4)5)11-14-31(8)21-10-13-29(6)17-16-27(2,3)18-22(29)32(21,9)26-24(35-26)25(30)31/h10,20,22-26H,11-18H2,1-9H3/t20-,22+,23-,24-,25+,26-,29-,30-,31-,32+/m0/s1
• InChI Key: QOGCRIPTNFPMGC-YGEHHLFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₃
• Molecular Weight: 482.70 g/mol
• Exact Mass: 482.37599545 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 7.73
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2111-46-8
• [(1S,2R,4S,5R,6S,9S,11R,14R,18R,23R)-1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-yl] acetate
• AKOS032962675

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	-	0.5703	57.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6971	69.71%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.8165	81.65%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7944	79.44%
P-glycoprotein inhibitior	+	0.6753	67.53%
P-glycoprotein substrate	-	0.7739	77.39%
CYP3A4 substrate	+	0.7052	70.52%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8590	85.90%
CYP3A4 inhibition	-	0.8414	84.14%
CYP2C9 inhibition	-	0.6816	68.16%
CYP2C19 inhibition	+	0.5322	53.22%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.5792	57.92%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8409	84.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Non-required	0.5833	58.33%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.5863	58.63%
Skin corrosion	-	0.9560	95.60%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6951	69.51%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.4942	49.42%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.7172	71.72%
Estrogen receptor binding	+	0.7845	78.45%
Androgen receptor binding	+	0.6406	64.06%
Thyroid receptor binding	+	0.6359	63.59%
Glucocorticoid receptor binding	+	0.7878	78.78%
Aromatase binding	+	0.7393	73.93%
PPAR gamma	+	0.6608	66.08%
Honey bee toxicity	-	0.7385	73.85%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5005	50.05%
Fish aquatic toxicity	+	0.9956	99.56%

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	97.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.13%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.27%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.53%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.83%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.33%	97.14%

Plants that contains it

• Cirsium arvense
• Ficus fistulosa

Cross-Links

• PubChem: 15598266
• NPASS: NPC118705
• LOTUS: LTS0034701
• wikiData: Q105224877