Lanuginosine

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	0726fd04-92fc-401b-9548-12636c6b0518
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
SMILES (Canonical)	COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O
SMILES (Isomeric)	COC1=CC2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O
InChI	InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3
InChI Key	WLXLLQQGGGHOMA-UHFFFAOYSA-N
Popularity	7 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₁NO₄
Molecular Weight	305.30 g/mol
Exact Mass	305.06880783 g/mol
Topological Polar Surface Area (TPSA)	57.60 Å²
XlogP	3.40
Atomic LogP (AlogP)	3.18
H-Bond Acceptor	5
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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Oxoxylopine

23740-25-2

Oxoxylopin

L7DSM4NF0P

CCRIS 3814

NSC 137553

NSC-137553

BRN 0624123

8H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one, 10-methoxy-

Noraporphin-7-one, 4,5,6,6a-tetradehydro-9-methoxy-1,2-(methylenedioxy)-

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9935	99.35%
Caco-2	+	0.8803	88.03%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6511	65.11%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9410	94.10%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7290	72.90%
P-glycoprotein inhibitior	-	0.5551	55.51%
P-glycoprotein substrate	-	0.8195	81.95%
CYP3A4 substrate	+	0.5880	58.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7812	78.12%
CYP3A4 inhibition	+	0.9173	91.73%
CYP2C9 inhibition	+	0.5571	55.71%
CYP2C19 inhibition	+	0.8011	80.11%
CYP2D6 inhibition	-	0.5634	56.34%
CYP1A2 inhibition	+	0.9571	95.71%
CYP2C8 inhibition	+	0.4670	46.70%
CYP inhibitory promiscuity	+	0.9186	91.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5056	50.56%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.6097	60.97%
Skin irritation	-	0.7758	77.58%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	+	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3722	37.22%
Micronuclear	+	0.7374	73.74%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7997	79.97%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6885	68.85%
Acute Oral Toxicity (c)	III	0.7621	76.21%
Estrogen receptor binding	+	0.9116	91.16%
Androgen receptor binding	+	0.7709	77.09%
Thyroid receptor binding	+	0.8257	82.57%
Glucocorticoid receptor binding	+	0.9050	90.50%
Aromatase binding	+	0.7502	75.02%
PPAR gamma	+	0.7719	77.19%
Honey bee toxicity	-	0.8112	81.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5083	50.83%

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.50%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.45%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.54%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	93.78%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.63%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	93.22%	96.09%
CHEMBL5747	Q92793	CREB-binding protein	92.43%	95.12%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	90.51%	82.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.44%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.29%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.45%	85.30%
CHEMBL2581	P07339	Cathepsin D	89.11%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.11%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.74%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.41%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.79%	92.62%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.41%	80.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.26%	99.23%
CHEMBL4208	P20618	Proteasome component C5	87.09%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.87%	94.42%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.63%	93.10%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.41%	99.15%
CHEMBL1907	P15144	Aminopeptidase N	85.57%	93.31%
CHEMBL1951	P21397	Monoamine oxidase A	85.25%	91.49%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.47%	97.53%
CHEMBL3401	O75469	Pregnane X receptor	83.47%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.45%	100.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	83.05%	96.69%
CHEMBL2039	P27338	Monoamine oxidase B	82.52%	92.51%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	81.62%	93.24%
CHEMBL2535	P11166	Glucose transporter	81.60%	98.75%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.42%	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.

Alpinia flabellata

Alstonia angustiloba

Amphiachyris dracunculoides

Artabotrys hexapetalus

Artabotrys zeylanicus

Baccharis grandicapitulata