Formosadimer B

Details

• Internal ID: 35939174-ae94-4f1c-a1ff-dfb59c31551e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
• SMILES (Canonical): CCCCOCCOC1C(C2C(CCCC2(C3=CC(=C(C=C13)C(C)C)O)C)(C)C)OC4=C(C=C5C=CC6C(CCCC6(C5=C4)C)(C)C)C(C)C
• SMILES (Isomeric): CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)O)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C
• InChI: InChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/m0/s1
• InChI Key: IVENDBLQCBPCGR-RQBKSZSXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₈O₄
• Molecular Weight: 685.00 g/mol
• Exact Mass: 684.51176065 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 13.40
• Atomic LogP (AlogP): 12.17
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	-	0.7531	75.31%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7244	72.44%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.7929	79.29%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9924	99.24%
P-glycoprotein inhibitior	+	0.8705	87.05%
P-glycoprotein substrate	+	0.6876	68.76%
CYP3A4 substrate	+	0.7173	71.73%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.6814	68.14%
CYP3A4 inhibition	-	0.5147	51.47%
CYP2C9 inhibition	-	0.7856	78.56%
CYP2C19 inhibition	-	0.6875	68.75%
CYP2D6 inhibition	-	0.9048	90.48%
CYP1A2 inhibition	-	0.7208	72.08%
CYP2C8 inhibition	+	0.8006	80.06%
CYP inhibitory promiscuity	-	0.7372	73.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6469	64.69%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9159	91.59%
Skin irritation	-	0.8248	82.48%
Skin corrosion	-	0.9807	98.07%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6878	68.78%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6841	68.41%
skin sensitisation	-	0.8454	84.54%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6492	64.92%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7950	79.50%
Acute Oral Toxicity (c)	III	0.5428	54.28%
Estrogen receptor binding	+	0.7679	76.79%
Androgen receptor binding	+	0.6954	69.54%
Thyroid receptor binding	+	0.6158	61.58%
Glucocorticoid receptor binding	+	0.8356	83.56%
Aromatase binding	+	0.7305	73.05%
PPAR gamma	+	0.6883	68.83%
Honey bee toxicity	-	0.7364	73.64%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5716	57.16%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.66%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.50%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	93.69%	83.82%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	93.29%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.28%	92.62%
CHEMBL1907	P15144	Aminopeptidase N	91.27%	93.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.21%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.69%	92.88%
CHEMBL4581	P52732	Kinesin-like protein 1	88.10%	93.18%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.90%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.28%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.70%	93.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.43%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.25%	89.62%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.72%	96.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	85.24%	94.97%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.86%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.82%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.17%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.20%	99.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.86%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.51%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.29%	82.38%
CHEMBL4208	P20618	Proteasome component C5	82.24%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.10%	93.99%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.14%	95.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.11%	99.15%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.98%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.93%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.35%	82.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.32%	82.69%

Plants that contains it

• Calocedrus macrolepis
• Glaucium oxylobum

Cross-Links

• PubChem: 11498485
• NPASS: NPC54541
• LOTUS: LTS0182066
• wikiData: Q105120994