Krukovine

Details

• Internal ID: 372a3ae7-8569-4238-9dc5-1b2605565d6c
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1R,14R)-20,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[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-dodecaene-9,21-diol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC
• InChI: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1
• InChI Key: XGEAUXVPBXUBKN-VSGBNLITSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈N₂O₆
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.27298694 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 6.56
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7591	75.91%
Caco-2	+	0.5589	55.89%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4941	49.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9923	99.23%
P-glycoprotein inhibitior	+	0.9305	93.05%
P-glycoprotein substrate	+	0.6206	62.06%
CYP3A4 substrate	+	0.6736	67.36%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8855	88.55%
CYP2C9 inhibition	-	0.9436	94.36%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	+	0.5756	57.56%
CYP inhibitory promiscuity	-	0.9625	96.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.7873	78.73%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8803	88.03%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.8884	88.84%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8662	86.62%
Acute Oral Toxicity (c)	III	0.7270	72.70%
Estrogen receptor binding	+	0.7891	78.91%
Androgen receptor binding	+	0.7309	73.09%
Thyroid receptor binding	+	0.6397	63.97%
Glucocorticoid receptor binding	+	0.8498	84.98%
Aromatase binding	+	0.6199	61.99%
PPAR gamma	+	0.6297	62.97%
Honey bee toxicity	-	0.7540	75.40%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8050	80.50%

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	99.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	95.16%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	95.05%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.21%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.18%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.12%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.88%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.88%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.84%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.28%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.69%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.01%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.27%	90.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.06%	82.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.30%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.57%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.31%	100.00%
CHEMBL2535	P11166	Glucose transporter	82.76%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.00%	89.50%
CHEMBL1951	P21397	Monoamine oxidase A	81.82%	91.49%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.75%	91.79%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.68%	90.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.20%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.03%	95.89%

Plants that contains it

• Abuta grandifolia
• Citrus limon
• Citrus medica
• Coptis chinensis
• Phellodendron amurense
• Tetradium ruticarpum

Cross-Links

• PubChem: 10257912
• NPASS: NPC92828
• LOTUS: LTS0122587
• wikiData: Q105327540