Thalrugosidine

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	f28f7f6f-7ef0-4897-84e0-b5df17f5a53f
Taxonomy	Lignans, neolignans and related compounds
IUPAC Name	(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
InChI Key	NVIHKJYGMWNYEP-VMPREFPWSA-N
Popularity	8 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₈H₄₂N₂O₇
Molecular Weight	638.70 g/mol
Exact Mass	638.29920168 g/mol
Topological Polar Surface Area (TPSA)	82.10 Å²
XlogP	6.00
Atomic LogP (AlogP)	6.87
H-Bond Acceptor	9
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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33954-34-6

(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol

(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo(28.2.2.114,18.124,28.03,8.07,12.022,36)hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol

RefChem:189113

CHEMBL507858

orb1681573

AKOS040762426

CS-0149523

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	+	0.8474	84.74%
Caco-2	+	0.5904	59.04%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4795	47.95%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9951	99.51%
P-glycoprotein inhibitior	+	0.9281	92.81%
P-glycoprotein substrate	+	0.6317	63.17%
CYP3A4 substrate	+	0.6905	69.05%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8481	84.81%
CYP2C9 inhibition	-	0.9517	95.17%
CYP2C19 inhibition	-	0.9248	92.48%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9157	91.57%
CYP2C8 inhibition	+	0.6946	69.46%
CYP inhibitory promiscuity	-	0.9706	97.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9336	93.36%
Skin irritation	-	0.7831	78.31%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8691	86.91%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.8591	85.91%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9286	92.86%
Acute Oral Toxicity (c)	III	0.7616	76.16%
Estrogen receptor binding	+	0.7468	74.68%
Androgen receptor binding	+	0.7193	71.93%
Thyroid receptor binding	+	0.6857	68.57%
Glucocorticoid receptor binding	+	0.8740	87.40%
Aromatase binding	+	0.6422	64.22%
PPAR gamma	+	0.6058	60.58%
Honey bee toxicity	-	0.7330	73.30%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.7947	79.47%

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	99.46%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	96.36%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	95.70%	95.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.57%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.00%	93.40%
CHEMBL2535	P11166	Glucose transporter	89.57%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.38%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.05%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.69%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.43%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.72%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.57%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.72%	89.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.69%	95.78%
CHEMBL4208	P20618	Proteasome component C5	85.63%	90.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.80%	95.53%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.62%	82.38%
CHEMBL5747	Q92793	CREB-binding protein	84.11%	95.12%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.05%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.97%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.28%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.20%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.75%	90.71%
CHEMBL4302	P08183	P-glycoprotein 1	80.73%	92.98%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.37%	90.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Thalictrum foliolosum