Lycojaponicumin B

Details

• Internal ID: 7cdc08cc-57ae-4d4c-88d1-3c250c55242f
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: (1R,2R,3S,4R,5R,7S,10S,13S)-3,4-dihydroxy-7-methyl-17-oxa-14-azapentacyclo[12.2.1.02,10.02,13.05,10]heptadecan-9-one
• SMILES (Canonical): CC1CC2C(C(C34C2(CCC3N5CCC4O5)C(=O)C1)O)O
• SMILES (Isomeric): C[C@H]1C[C@H]2[C@H]([C@H]([C@@]34[C@@]2(CC[C@@H]3N5CC[C@H]4O5)C(=O)C1)O)O
• InChI: InChI=1S/C16H23NO4/c1-8-6-9-13(19)14(20)16-10(17-5-3-12(16)21-17)2-4-15(9,16)11(18)7-8/h8-10,12-14,19-20H,2-7H2,1H3/t8-,9-,10-,12+,13+,14+,15+,16+/m0/s1
• InChI Key: JWIUDIBDMNEYEZ-XJPYDSHKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₄
• Molecular Weight: 293.36 g/mol
• Exact Mass: 293.16270821 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.49
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9205	92.05%
Caco-2	-	0.6522	65.22%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6198	61.98%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7948	79.48%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.5476	54.76%
CYP3A4 substrate	+	0.6206	62.06%
CYP2C9 substrate	+	0.5528	55.28%
CYP2D6 substrate	-	0.7716	77.16%
CYP3A4 inhibition	-	0.9387	93.87%
CYP2C9 inhibition	-	0.8689	86.89%
CYP2C19 inhibition	-	0.8497	84.97%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	-	0.7879	78.79%
CYP inhibitory promiscuity	-	0.9717	97.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4494	44.94%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9844	98.44%
Skin irritation	-	0.7607	76.07%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7113	71.13%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8149	81.49%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5489	54.89%
Acute Oral Toxicity (c)	III	0.6197	61.97%
Estrogen receptor binding	-	0.4810	48.10%
Androgen receptor binding	+	0.7022	70.22%
Thyroid receptor binding	-	0.5075	50.75%
Glucocorticoid receptor binding	+	0.5426	54.26%
Aromatase binding	-	0.5528	55.28%
PPAR gamma	-	0.7934	79.34%
Honey bee toxicity	-	0.8678	86.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	-	0.4464	44.64%

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	97.73%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.50%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.34%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.30%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.59%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	85.70%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.09%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.08%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.17%	98.46%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.09%	96.61%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.08%	94.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.15%	95.89%

Plants that contains it

• Lycopodium japonicum

Cross-Links

• PubChem: 102292237
• NPASS: NPC66411