(11S)-triacontane-1,11-diol

Details

• Internal ID: 7bc98b9a-4b9b-4b66-b427-b0ae67de7886
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (11S)-triacontane-1,11-diol
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCO)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCO)O
• InChI: InChI=1S/C30H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30(32)28-25-22-19-16-17-20-23-26-29-31/h30-32H,2-29H2,1H3/t30-/m0/s1
• InChI Key: FFFLUGIGEZHIBO-PMERELPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₆₂O₂
• Molecular Weight: 454.80 g/mol
• Exact Mass: 454.47498122 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 13.00
• Atomic LogP (AlogP): 9.89
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.5868	58.68%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4865	48.65%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9071	90.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7398	73.98%
P-glycoprotein inhibitior	-	0.7841	78.41%
P-glycoprotein substrate	-	0.8802	88.02%
CYP3A4 substrate	-	0.6711	67.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7098	70.98%
CYP3A4 inhibition	-	0.8595	85.95%
CYP2C9 inhibition	-	0.8859	88.59%
CYP2C19 inhibition	-	0.9173	91.73%
CYP2D6 inhibition	-	0.8858	88.58%
CYP1A2 inhibition	+	0.5767	57.67%
CYP2C8 inhibition	-	0.9604	96.04%
CYP inhibitory promiscuity	-	0.8318	83.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.7535	75.35%
Eye corrosion	+	0.5189	51.89%
Eye irritation	+	0.5894	58.94%
Skin irritation	-	0.7467	74.67%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6707	67.07%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5998	59.98%
skin sensitisation	+	0.6740	67.40%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9403	94.03%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6023	60.23%
Acute Oral Toxicity (c)	III	0.6311	63.11%
Estrogen receptor binding	-	0.5603	56.03%
Androgen receptor binding	-	0.8363	83.63%
Thyroid receptor binding	+	0.5820	58.20%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5757	57.57%
PPAR gamma	-	0.6123	61.23%
Honey bee toxicity	-	0.9903	99.03%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	-	0.4928	49.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.40%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.08%	92.86%
CHEMBL2885	P07451	Carbonic anhydrase III	95.26%	87.45%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.14%	92.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.75%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.23%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.71%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	88.49%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.45%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.68%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	82.72%	93.31%
CHEMBL2996	Q05655	Protein kinase C delta	81.47%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	81.16%	98.03%

Plants that contains it

• Papaver pygmaeum

Cross-Links

• PubChem: 163188933
• LOTUS: LTS0231208
• wikiData: Q104994427