Fenfangjine C

Details

• Internal ID: 4e20625e-9714-45b5-b7f6-c1aad418e53d
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S,14S,30R)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N@@+]6(C)[O-])OC)O3)C=C5)O)OC
• InChI: InChI=1S/C37H40N2O7/c1-38-14-12-25-20-34(44-5)36(40)37-35(25)28(38)16-23-8-11-30(42-3)32(18-23)45-26-9-6-22(7-10-26)17-29-27-21-33(46-37)31(43-4)19-24(27)13-15-39(29,2)41/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-,39+/m0/s1
• InChI Key: UHNJSPPHBVEANW-HSHANODTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₇
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.28355162 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.87
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8386	83.86%
Caco-2	-	0.6003	60.03%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.3608	36.08%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9913	99.13%
P-glycoprotein inhibitior	+	0.9028	90.28%
P-glycoprotein substrate	+	0.6878	68.78%
CYP3A4 substrate	+	0.6992	69.92%
CYP2C9 substrate	+	0.7943	79.43%
CYP2D6 substrate	+	0.4006	40.06%
CYP3A4 inhibition	-	0.7855	78.55%
CYP2C9 inhibition	-	0.8829	88.29%
CYP2C19 inhibition	-	0.7911	79.11%
CYP2D6 inhibition	-	0.8332	83.32%
CYP1A2 inhibition	-	0.9294	92.94%
CYP2C8 inhibition	+	0.7294	72.94%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5147	51.47%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.9393	93.93%
Skin irritation	-	0.7792	77.92%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8755	87.55%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8467	84.67%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9446	94.46%
Acute Oral Toxicity (c)	III	0.6832	68.32%
Estrogen receptor binding	+	0.7584	75.84%
Androgen receptor binding	+	0.7242	72.42%
Thyroid receptor binding	+	0.7028	70.28%
Glucocorticoid receptor binding	+	0.8770	87.70%
Aromatase binding	+	0.6972	69.72%
PPAR gamma	+	0.5443	54.43%
Honey bee toxicity	-	0.7487	74.87%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7764	77.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.59%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	96.11%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	95.99%	91.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.69%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.95%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.54%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.22%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.53%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.22%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.25%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.06%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.64%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.28%	95.89%
CHEMBL2535	P11166	Glucose transporter	87.15%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.51%	89.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.22%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.84%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.20%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.51%	82.38%
CHEMBL261	P00915	Carbonic anhydrase I	83.27%	96.76%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.34%	90.71%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.25%	92.38%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	80.61%	99.09%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.41%	90.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.13%	91.03%

Plants that contains it

• Anaxagorea luzonensis
• Argyreia nervosa
• Bupleurum scorzonerifolium
• Carapichea ipecacuanha
• Croton regelianus
• Elettaria cardamomum
• Erythrina chiriquensis
• Lathyrus aphaca
• Melianthus major
• Orobanche arenaria
• Phoradendron reichenbachianum
• Stephania tetrandra

Cross-Links

• PubChem: 102121829
• NPASS: NPC96115
• LOTUS: LTS0141894
• wikiData: Q105272976