16-(9a-Methyl-1,2,4a,9-tetrahydroxanthen-3-yl)hexadecan-1-ol

Details

• Internal ID: e808ba2b-219a-40ac-aaab-ed400d056e2e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 16-(9a-methyl-1,2,4a,9-tetrahydroxanthen-3-yl)hexadecan-1-ol
• SMILES (Canonical): CC12CCC(=CC1OC3=CC=CC=C3C2)CCCCCCCCCCCCCCCCO
• SMILES (Isomeric): CC12CCC(=CC1OC3=CC=CC=C3C2)CCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C30H48O2/c1-30-22-21-26(24-29(30)32-28-20-16-15-19-27(28)25-30)18-14-12-10-8-6-4-2-3-5-7-9-11-13-17-23-31/h15-16,19-20,24,29,31H,2-14,17-18,21-23,25H2,1H3
• InChI Key: KBGDADMKAHHEHL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 8.56
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	-	0.5477	54.77%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6019	60.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8887	88.87%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6923	69.23%
P-glycoprotein inhibitior	+	0.6446	64.46%
P-glycoprotein substrate	-	0.7244	72.44%
CYP3A4 substrate	+	0.6283	62.83%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	+	0.4111	41.11%
CYP3A4 inhibition	-	0.5089	50.89%
CYP2C9 inhibition	-	0.6870	68.70%
CYP2C19 inhibition	+	0.7005	70.05%
CYP2D6 inhibition	-	0.7675	76.75%
CYP1A2 inhibition	+	0.5406	54.06%
CYP2C8 inhibition	-	0.6268	62.68%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6522	65.22%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.8767	87.67%
Skin irritation	-	0.7319	73.19%
Skin corrosion	-	0.9533	95.33%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8009	80.09%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6365	63.65%
skin sensitisation	-	0.6561	65.61%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5627	56.27%
Acute Oral Toxicity (c)	III	0.6416	64.16%
Estrogen receptor binding	+	0.7227	72.27%
Androgen receptor binding	+	0.5338	53.38%
Thyroid receptor binding	-	0.5380	53.80%
Glucocorticoid receptor binding	-	0.5389	53.89%
Aromatase binding	-	0.5784	57.84%
PPAR gamma	+	0.5178	51.78%
Honey bee toxicity	-	0.9254	92.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5959	59.59%
Fish aquatic toxicity	+	0.9276	92.76%

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	98.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.97%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.78%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.56%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.77%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	82.04%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.99%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.03%	97.50%

Plants that contains it

• Indigofera oblongifolia

Cross-Links

• PubChem: 163192781
• LOTUS: LTS0256947
• wikiData: Q104399680