Thalictricavine

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	dc65e7ac-f940-46f0-9619-aa6f85267cda
Taxonomy	Alkaloids and derivatives > Protoberberine alkaloids and derivatives
IUPAC Name	(1R,21S)-16,17-dimethoxy-21-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILES (Canonical)	CC1C2C3=CC4=C(C=C3CCN2CC5=C1C=CC(=C5OC)OC)OCO4
SMILES (Isomeric)	C[C@@H]1[C@@H]2C3=CC4=C(C=C3CCN2CC5=C1C=CC(=C5OC)OC)OCO4
InChI	InChI=1S/C21H23NO4/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1
InChI Key	LPKAAKHLNGEZJC-FKIZINRSSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₃NO₄
Molecular Weight	353.40 g/mol
Exact Mass	353.16270821 g/mol
Topological Polar Surface Area (TPSA)	40.20 Å²
XlogP	3.40
Atomic LogP (AlogP)	3.65
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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Talictricavine

SCHEMBL9719515

CHEBI:68993

Q27137338

(1R,21S)-16,17-dimethoxy-21-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

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	+	0.8960	89.60%
Caco-2	+	0.9237	92.37%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4622	46.22%
OATP2B1 inhibitior	-	0.8714	87.14%
OATP1B1 inhibitior	+	0.9512	95.12%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5152	51.52%
BSEP inhibitior	+	0.8170	81.70%
P-glycoprotein inhibitior	+	0.7121	71.21%
P-glycoprotein substrate	-	0.6904	69.04%
CYP3A4 substrate	+	0.6061	60.61%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	+	0.6675	66.75%
CYP3A4 inhibition	+	0.7675	76.75%
CYP2C9 inhibition	-	0.8549	85.49%
CYP2C19 inhibition	+	0.8086	80.86%
CYP2D6 inhibition	+	0.8721	87.21%
CYP1A2 inhibition	+	0.7708	77.08%
CYP2C8 inhibition	-	0.6573	65.73%
CYP inhibitory promiscuity	+	0.7888	78.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5125	51.25%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9786	97.86%
Skin irritation	-	0.7966	79.66%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8580	85.80%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8657	86.57%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6492	64.92%
Acute Oral Toxicity (c)	III	0.5626	56.26%
Estrogen receptor binding	+	0.7542	75.42%
Androgen receptor binding	+	0.5320	53.20%
Thyroid receptor binding	+	0.6056	60.56%
Glucocorticoid receptor binding	+	0.7891	78.91%
Aromatase binding	-	0.6988	69.88%
PPAR gamma	+	0.6479	64.79%
Honey bee toxicity	-	0.8296	82.96%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.6794	67.94%

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	96.82%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.17%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.37%	96.77%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.61%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.52%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.22%	93.40%
CHEMBL261	P00915	Carbonic anhydrase I	92.18%	96.76%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.53%	89.62%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	90.00%	96.86%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	89.74%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.42%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.33%	82.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.72%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.71%	89.05%
CHEMBL2535	P11166	Glucose transporter	87.59%	98.75%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	87.18%	82.67%
CHEMBL5747	Q92793	CREB-binding protein	85.99%	95.12%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.25%	90.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.81%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.89%	92.62%
CHEMBL2581	P07339	Cathepsin D	83.69%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.31%	95.89%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.09%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.86%	100.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.74%	95.78%
CHEMBL2056	P21728	Dopamine D1 receptor	82.20%	91.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.18%	90.71%
CHEMBL4302	P08183	P-glycoprotein 1	81.70%	92.98%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.33%	90.24%

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.

Corydalis ambigua

Corydalis cava

Dovyalis hebecarpa

Eremophila oppositifolia

Ixeris repens

Taxillus sutchuenensis var. duclouxii