Separacene B

Details

• Internal ID: ee758051-ca4e-4f27-b1a2-476e058fe62d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (2R,3S,4E,6E,8E,10E,12R,13R)-pentadeca-4,6,8,10,14-pentaene-2,3,12,13-tetrol
• SMILES (Canonical): CC(C(C=CC=CC=CC=CC(C(C=C)O)O)O)O
• SMILES (Isomeric): C[C@H]([C@H](/C=C/C=C/C=C/C=C/[C@H]([C@@H](C=C)O)O)O)O
• InChI: InChI=1S/C15H22O4/c1-3-13(17)15(19)11-9-7-5-4-6-8-10-14(18)12(2)16/h3-19H,1H2,2H3/b6-4+,7-5+,10-8+,11-9+/t12-,13-,14+,15-/m1/s1
• InChI Key: BAQZAYPZPNPMCQ-FDVFMBJDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8979	89.79%
Caco-2	+	0.5623	56.23%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5995	59.95%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9691	96.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8677	86.77%
P-glycoprotein inhibitior	-	0.9110	91.10%
P-glycoprotein substrate	-	0.9698	96.98%
CYP3A4 substrate	-	0.6790	67.90%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7841	78.41%
CYP3A4 inhibition	-	0.8457	84.57%
CYP2C9 inhibition	-	0.8302	83.02%
CYP2C19 inhibition	-	0.9118	91.18%
CYP2D6 inhibition	-	0.9586	95.86%
CYP1A2 inhibition	-	0.8753	87.53%
CYP2C8 inhibition	-	0.9789	97.89%
CYP inhibitory promiscuity	-	0.9136	91.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5160	51.60%
Carcinogenicity (trinary)	Non-required	0.6707	67.07%
Eye corrosion	+	0.6303	63.03%
Eye irritation	-	0.7274	72.74%
Skin irritation	+	0.6446	64.46%
Skin corrosion	+	0.7259	72.59%
Ames mutagenesis	-	0.6015	60.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.5868	58.68%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.4905	49.05%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6699	66.99%
Acute Oral Toxicity (c)	III	0.7199	71.99%
Estrogen receptor binding	-	0.5729	57.29%
Androgen receptor binding	-	0.8073	80.73%
Thyroid receptor binding	-	0.5381	53.81%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5728	57.28%
PPAR gamma	+	0.5690	56.90%
Honey bee toxicity	-	0.7500	75.00%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.4083	40.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	85.21%	87.45%
CHEMBL2581	P07339	Cathepsin D	84.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.62%	96.09%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.01%	82.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132607461
• LOTUS: LTS0269250
• wikiData: Q77515915