Coclobine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f67054d1-7a3c-473b-b826-82c87c95bf61
Taxonomy	Lignans, neolignans and related compounds
IUPAC Name	(14S)-6,20,21,25-tetramethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-tridecaene
SMILES (Canonical)	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
SMILES (Isomeric)	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
InChI	InChI=1S/C37H38N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m0/s1
InChI Key	VKYYZOPCSAFKST-LJAQVGFWSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₇H₃₈N₂O₆
Molecular Weight	606.70 g/mol
Exact Mass	606.27298694 g/mol
Topological Polar Surface Area (TPSA)	71.00 Å²
XlogP	6.10
Atomic LogP (AlogP)	6.98
H-Bond Acceptor	8
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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24306-65-8

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8743	87.43%
Caco-2	+	0.5773	57.73%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4750	47.50%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9967	99.67%
P-glycoprotein inhibitior	+	0.9681	96.81%
P-glycoprotein substrate	+	0.7002	70.02%
CYP3A4 substrate	+	0.7115	71.15%
CYP2C9 substrate	-	0.6189	61.89%
CYP2D6 substrate	+	0.4842	48.42%
CYP3A4 inhibition	-	0.6462	64.62%
CYP2C9 inhibition	-	0.9234	92.34%
CYP2C19 inhibition	-	0.8933	89.33%
CYP2D6 inhibition	-	0.8767	87.67%
CYP1A2 inhibition	-	0.8980	89.80%
CYP2C8 inhibition	+	0.5771	57.71%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6230	62.30%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9542	95.42%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9658	96.58%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.7591	75.91%
skin sensitisation	-	0.8747	87.47%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7717	77.17%
Acute Oral Toxicity (c)	III	0.7252	72.52%
Estrogen receptor binding	+	0.8048	80.48%
Androgen receptor binding	+	0.6898	68.98%
Thyroid receptor binding	+	0.7415	74.15%
Glucocorticoid receptor binding	+	0.8755	87.55%
Aromatase binding	+	0.5675	56.75%
PPAR gamma	+	0.6734	67.34%
Honey bee toxicity	-	0.6957	69.57%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.8561	85.61%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.62%	96.09%
CHEMBL4302	P08183	P-glycoprotein 1	95.70%	92.98%
CHEMBL5747	Q92793	CREB-binding protein	95.48%	95.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.49%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.77%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.43%	82.38%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.64%	93.40%
CHEMBL2056	P21728	Dopamine D1 receptor	90.54%	91.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.25%	97.53%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.86%	96.77%
CHEMBL217	P14416	Dopamine D2 receptor	88.49%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.27%	97.31%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.91%	90.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.69%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.52%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.26%	93.99%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.68%	95.53%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.13%	82.67%
CHEMBL1951	P21397	Monoamine oxidase A	85.07%	91.49%
CHEMBL261	P00915	Carbonic anhydrase I	84.98%	96.76%
CHEMBL2535	P11166	Glucose transporter	84.96%	98.75%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	83.18%	96.86%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.07%	97.47%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.06%	100.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	83.02%	92.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.73%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.57%	99.18%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.39%	91.43%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.06%	97.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.11%	89.62%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.95%	86.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.55%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.19%	86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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