CID 12311268

Details

• Internal ID: 414dbae5-f7b5-4947-9590-5deedd214902
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1S,9S,10R,12S)-4-(methoxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-diene
• SMILES (Canonical): CC12CC3=C(CC1C(=C)C4C2C4)C(=CO3)COC
• SMILES (Isomeric): C[C@@]12CC3=C(C[C@H]1C(=C)[C@@H]4[C@H]2C4)C(=CO3)COC
• InChI: InChI=1S/C16H20O2/c1-9-11-4-14(11)16(2)6-15-12(5-13(9)16)10(7-17-3)8-18-15/h8,11,13-14H,1,4-7H2,2-3H3/t11-,13+,14-,16-/m1/s1
• InChI Key: KZNQSIGXNNTADH-UZMCECQYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (1S,9S,10R,12S)-4-(methoxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-diene
• (4aS)-4,4a,5,5aalpha,6,6aalpha,6b,7-Octahydro-3-(methoxymethyl)-6bbeta-methyl-5-methylenecycloprop[2,3]indeno[5
• SCHEMBL30202281

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7011	70.11%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4409	44.09%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8489	84.89%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7483	74.83%
P-glycoprotein inhibitior	-	0.8526	85.26%
P-glycoprotein substrate	-	0.7546	75.46%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6872	68.72%
CYP3A4 inhibition	-	0.7796	77.96%
CYP2C9 inhibition	-	0.6377	63.77%
CYP2C19 inhibition	+	0.7156	71.56%
CYP2D6 inhibition	-	0.8269	82.69%
CYP1A2 inhibition	+	0.5581	55.81%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8125	81.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6148	61.48%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.7566	75.66%
Skin irritation	-	0.8048	80.48%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6611	66.11%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	+	0.5117	51.17%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7335	73.35%
Acute Oral Toxicity (c)	III	0.5725	57.25%
Estrogen receptor binding	-	0.5350	53.50%
Androgen receptor binding	+	0.7396	73.96%
Thyroid receptor binding	-	0.5686	56.86%
Glucocorticoid receptor binding	+	0.7412	74.12%
Aromatase binding	-	0.5438	54.38%
PPAR gamma	+	0.6362	63.62%
Honey bee toxicity	-	0.6089	60.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9890	98.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.46%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.19%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.39%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.09%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.67%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	83.67%	97.79%
CHEMBL2581	P07339	Cathepsin D	83.22%	98.95%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 12311268
• NPASS: NPC232803
• LOTUS: LTS0012531
• wikiData: Q105148358