1-Pentadecanol

Details

• Internal ID: 7c1d537a-058c-441c-9423-0e3c799248b3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: pentadecan-1-ol
• SMILES (Canonical): CCCCCCCCCCCCCCCO
• SMILES (Isomeric): CCCCCCCCCCCCCCCO
• InChI: InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3
• InChI Key: REIUXOLGHVXAEO-UHFFFAOYSA-N
• Popularity: 225 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₃₂O
• Molecular Weight: 228.41 g/mol
• Exact Mass: 228.245315640 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.07
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

• pentadecan-1-ol
• 629-76-5
• Pentadecyl alcohol
• Pentadecanol
• n-Pentadecanol
• n-1-Pentadecanol
• Neodol 5
• Alfol 15
• MFCD00004759
• 31389-11-4
• UNII-333QVA4G2Q
• 333QVA4G2Q
• 67762-25-8
• DTXSID0027270
• CHEBI:77468
• C15H32O
• EINECS 211-107-9
• NSC 66446
• NSC-66446
• AI3-33881
• n-pentadecyl alcohol
• DTXCID207270
• CAS-629-76-5
• n-pPentadecanol
• Pentadecanol-(1)
• Pentadecan- 1- ol
• Pentadecanol (6CI)
• PDC (CHRIS Code)
• 1-Pentadecanol, 99%
• SCHEMBL29548
• CHEMBL26561
• AMY5936
• PENTADECYL ALCOHOL [INCI]
• 1-pentadecanol (ACD/Name 4.0)
• NSC66446
• EINECS 267-006-5
• Tox21_201699
• Tox21_300553
• LMFA05000194
• STL453722
• AKOS009031435
• CS-W004295
• HY-W004295
• Pentadecanol,95%; n-Pentadecyl alcohol
• NCGC00164169-01
• NCGC00164169-02
• NCGC00164169-03
• NCGC00254478-01
• NCGC00259248-01
• BP-30139
• PD166618
• SY049687
• FT-0608196
• P0036
• EN300-20042
• H10901
• A868289
• Q27146999
• F0001-1704
• 1991DA79-7140-48B0-9F03-1E3D88AC4F28
• InChI=1/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.8805	88.05%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Lysosomes	0.7017	70.17%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9187	91.87%
OATP1B3 inhibitior	+	0.8824	88.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7451	74.51%
P-glycoprotein inhibitior	-	0.9507	95.07%
P-glycoprotein substrate	-	0.9503	95.03%
CYP3A4 substrate	-	0.7564	75.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7296	72.96%
CYP3A4 inhibition	-	0.9142	91.42%
CYP2C9 inhibition	-	0.8798	87.98%
CYP2C19 inhibition	-	0.9330	93.30%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9552	95.52%
CYP inhibitory promiscuity	-	0.8928	89.28%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.7292	72.92%
Eye corrosion	+	0.7309	73.09%
Eye irritation	+	0.9801	98.01%
Skin irritation	+	0.7609	76.09%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5100	51.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5312	53.12%
skin sensitisation	+	0.8750	87.50%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6444	64.44%
Acute Oral Toxicity (c)	III	0.8548	85.48%
Estrogen receptor binding	-	0.8688	86.88%
Androgen receptor binding	-	0.8473	84.73%
Thyroid receptor binding	-	0.7038	70.38%
Glucocorticoid receptor binding	-	0.8295	82.95%
Aromatase binding	-	0.8898	88.98%
PPAR gamma	-	0.7195	71.95%
Honey bee toxicity	-	0.9967	99.67%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5057	50.57%
Fish aquatic toxicity	+	0.7179	71.79%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	2.5 nM; 354.8 nM	Potency; Potency	via Super-PRED; via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	12.6 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2885	P07451	Carbonic anhydrase III	94.65%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.94%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.31%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.30%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.12%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.28%	89.63%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.08%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.08%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.66%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.40%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.02%	97.79%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Breynia vitis-idaea
• Cichorium endivia
• Conioselinum anthriscoides
• Eucalyptus globulus
• Glycyrrhiza
• Glycyrrhiza glabra
• Hamamelis virginiana
• Houttuynia cordata
• Ligusticum striatum
• Morina persica
• Pelargonium endlicherianum

Cross-Links

• PubChem: 12397
• NPASS: NPC126915
• LOTUS: LTS0216633
• wikiData: Q27146999