Sinulariol B

Details

• Internal ID: 6624d003-b58a-41ae-ae45-0ac7bcf7038b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (2S)-2-[(1R,3Z,7Z,11Z)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propane-1,2-diol
• SMILES (Canonical): CC1=CCCC(=CCC(CCC(=CCC1)C)C(C)(CO)O)C
• SMILES (Isomeric): C/C/1=C/CC/C(=C\C[C@@H](CC/C(=C\CC1)/C)[C@@](C)(CO)O)/C
• InChI: InChI=1S/C20H34O2/c1-16-7-5-9-17(2)11-13-19(20(4,22)15-21)14-12-18(3)10-6-8-16/h7,10-11,19,21-22H,5-6,8-9,12-15H2,1-4H3/b16-7-,17-11-,18-10-/t19-,20+/m0/s1
• InChI Key: XBRPQQXIJUFQAC-PFPVNJPGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.93
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (-)-Sinulariol B
• 110202-75-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	+	0.7946	79.46%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4682	46.82%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9605	96.05%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6347	63.47%
P-glycoprotein inhibitior	-	0.8394	83.94%
P-glycoprotein substrate	-	0.8801	88.01%
CYP3A4 substrate	-	0.5466	54.66%
CYP2C9 substrate	-	0.7857	78.57%
CYP2D6 substrate	-	0.7985	79.85%
CYP3A4 inhibition	-	0.6251	62.51%
CYP2C9 inhibition	-	0.7625	76.25%
CYP2C19 inhibition	-	0.7866	78.66%
CYP2D6 inhibition	-	0.9004	90.04%
CYP1A2 inhibition	-	0.7281	72.81%
CYP2C8 inhibition	-	0.7156	71.56%
CYP inhibitory promiscuity	-	0.8515	85.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6860	68.60%
Eye corrosion	-	0.9476	94.76%
Eye irritation	-	0.8893	88.93%
Skin irritation	-	0.6968	69.68%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7139	71.39%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5896	58.96%
skin sensitisation	+	0.5659	56.59%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6582	65.82%
Acute Oral Toxicity (c)	III	0.7149	71.49%
Estrogen receptor binding	+	0.6096	60.96%
Androgen receptor binding	-	0.7729	77.29%
Thyroid receptor binding	+	0.6603	66.03%
Glucocorticoid receptor binding	+	0.6302	63.02%
Aromatase binding	-	0.5799	57.99%
PPAR gamma	+	0.7254	72.54%
Honey bee toxicity	-	0.9649	96.49%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7356	73.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.13%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.46%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.80%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.71%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.53%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.00%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442885
• LOTUS: LTS0080758
• wikiData: Q105324639