Ochotensine

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	71356473-4f07-4c95-a4ab-a4fa85097de4
Taxonomy	Organoheterocyclic compounds > Tetrahydroisoquinolines
IUPAC Name	(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol
SMILES (Canonical)	CN1CCC2=CC(=C(C=C2C13CC4=C(C3=C)C=CC5=C4OCO5)OC)O
SMILES (Isomeric)	CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O
InChI	InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1
InChI Key	MDAWGFZRYVVBAS-NRFANRHFSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₁NO₄
Molecular Weight	351.40 g/mol
Exact Mass	351.14705815 g/mol
Topological Polar Surface Area (TPSA)	51.20 Å²
XlogP	3.20
Atomic LogP (AlogP)	3.08
H-Bond Acceptor	5
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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4959-88-0

C21H21NO4

Oprea1_172884

CHEBI:7718

DTXSID10964285

Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinolin]-6'-ol,3',4',6,8-tetrahydro-7'-methoxy-2'-methyl-6-methylene-, (S)-

(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol

C09597

Q27107568

7'-Methoxy-2'-methyl-6-methylidene-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-6'-ol

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	+	0.8902	89.02%
Caco-2	+	0.8248	82.48%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4237	42.37%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7665	76.65%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.5307	53.07%
CYP3A4 substrate	+	0.6416	64.16%
CYP2C9 substrate	+	0.8032	80.32%
CYP2D6 substrate	+	0.5685	56.85%
CYP3A4 inhibition	+	0.6154	61.54%
CYP2C9 inhibition	-	0.8531	85.31%
CYP2C19 inhibition	-	0.7491	74.91%
CYP2D6 inhibition	+	0.5759	57.59%
CYP1A2 inhibition	-	0.7503	75.03%
CYP2C8 inhibition	-	0.6853	68.53%
CYP inhibitory promiscuity	-	0.6484	64.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5972	59.72%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.8529	85.29%
Skin irritation	-	0.7602	76.02%
Skin corrosion	-	0.9311	93.11%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6311	63.11%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8249	82.49%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7320	73.20%
Acute Oral Toxicity (c)	III	0.5982	59.82%
Estrogen receptor binding	+	0.7781	77.81%
Androgen receptor binding	+	0.7174	71.74%
Thyroid receptor binding	+	0.5908	59.08%
Glucocorticoid receptor binding	+	0.8125	81.25%
Aromatase binding	+	0.6116	61.16%
PPAR gamma	+	0.7031	70.31%
Honey bee toxicity	-	0.8004	80.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.61%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.26%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.59%	95.56%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	93.27%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.52%	86.33%
CHEMBL4208	P20618	Proteasome component C5	92.05%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.94%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.97%	94.00%
CHEMBL2056	P21728	Dopamine D1 receptor	87.46%	91.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.49%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.95%	89.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.51%	93.99%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.43%	82.38%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.22%	90.95%
CHEMBL5747	Q92793	CREB-binding protein	84.03%	95.12%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.33%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.64%	91.79%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.48%	89.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.97%	96.25%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.92%	95.53%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.06%	96.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.65%	94.45%

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 govaniana

Corydalis ochotensis

Corydalis sibirica

Corydalis thyrsiflora