5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-11-ol, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)-

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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	823de460-287e-4dae-8e4b-48a1cdc85d5d
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
SMILES (Canonical)	CN1CCC2=CC3=C(C4=C2C1CC5=C4C=C(C=C5)O)OCO3
SMILES (Isomeric)	CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=C(C=C5)O)OCO3
InChI	InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m1/s1
InChI Key	DYAAXURJUVSJEZ-CQSZACIVSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₇NO₃
Molecular Weight	295.30 g/mol
Exact Mass	295.12084340 g/mol
Topological Polar Surface Area (TPSA)	41.90 Å²
XlogP	2.90
Atomic LogP (AlogP)	2.87
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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There are no found synonyms.

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	+	0.9813	98.13%
Caco-2	+	0.8657	86.57%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4093	40.93%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.5918	59.18%
P-glycoprotein inhibitior	-	0.9219	92.19%
P-glycoprotein substrate	-	0.5842	58.42%
CYP3A4 substrate	+	0.5961	59.61%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	+	0.6081	60.81%
CYP3A4 inhibition	-	0.8281	82.81%
CYP2C9 inhibition	-	0.9540	95.40%
CYP2C19 inhibition	-	0.6408	64.08%
CYP2D6 inhibition	+	0.8595	85.95%
CYP1A2 inhibition	+	0.8226	82.26%
CYP2C8 inhibition	-	0.7763	77.63%
CYP inhibitory promiscuity	-	0.8027	80.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6214	62.14%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9608	96.08%
Skin irritation	-	0.7495	74.95%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	+	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7354	73.54%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.7708	77.08%
skin sensitisation	-	0.8517	85.17%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7957	79.57%
Acute Oral Toxicity (c)	III	0.6247	62.47%
Estrogen receptor binding	+	0.7163	71.63%
Androgen receptor binding	+	0.6452	64.52%
Thyroid receptor binding	+	0.5276	52.76%
Glucocorticoid receptor binding	+	0.7596	75.96%
Aromatase binding	+	0.5758	57.58%
PPAR gamma	+	0.7337	73.37%
Honey bee toxicity	-	0.8957	89.57%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8215	82.15%

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	97.90%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.10%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.12%	91.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.03%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.83%	96.77%
CHEMBL217	P14416	Dopamine D2 receptor	93.49%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.62%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.53%	90.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.40%	83.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL2056	P21728	Dopamine D1 receptor	86.39%	91.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.39%	86.33%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.18%	82.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL3438	Q05513	Protein kinase C zeta	85.60%	88.48%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.71%	82.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.36%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.76%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.73%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.56%	90.71%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.47%	98.46%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.25%	89.62%
CHEMBL3984	Q99640	Tyrosine- and threonine-specific cdc2-inhibitory kinase	81.35%	85.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.04%	85.00%

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.