Nerolidol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	31f64bdf-263d-4100-b27c-023187c430e7
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
InChI Key	FQTLCLSUCSAZDY-SDNWHVSQSA-N
Popularity	1,913 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₅H₂₆O
Molecular Weight	222.37 g/mol
Exact Mass	222.198365449 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	4.60
Atomic LogP (AlogP)	4.40
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	7

Synonyms

Top

7212-44-4

(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

Stirrup

3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol

FEMA No. 2772

3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene

DTXSID3022247

CHEBI:7524

DTXCID602247

QR6IP857S6

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8528	85.28%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4009	40.09%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5676	56.76%
P-glycoprotein inhibitior	-	0.9634	96.34%
P-glycoprotein substrate	-	0.9445	94.45%
CYP3A4 substrate	-	0.5375	53.75%
CYP2C9 substrate	-	0.7899	78.99%
CYP2D6 substrate	-	0.7511	75.11%
CYP3A4 inhibition	-	0.8586	85.86%
CYP2C9 inhibition	-	0.8044	80.44%
CYP2C19 inhibition	-	0.8324	83.24%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.6869	68.69%
CYP2C8 inhibition	-	0.8987	89.87%
CYP inhibitory promiscuity	-	0.8513	85.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6570	65.70%
Eye corrosion	-	0.7964	79.64%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.7483	74.83%
Skin corrosion	-	0.9753	97.53%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5073	50.73%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5924	59.24%
skin sensitisation	+	0.8831	88.31%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8830	88.30%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.9000	90.00%
Estrogen receptor binding	-	0.8959	89.59%
Androgen receptor binding	-	0.8212	82.12%
Thyroid receptor binding	-	0.7693	76.93%
Glucocorticoid receptor binding	-	0.5461	54.61%
Aromatase binding	-	0.7543	75.43%
PPAR gamma	+	0.6631	66.31%
Honey bee toxicity	-	0.8017	80.17%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9387	93.87%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	12589.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.05%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	90.60%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.45%	90.93%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.21%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aframomum angustifolium

Ageratum conyzoides

Agrimonia pilosa

Alpinia breviligulata

Alpinia chinensis

Amyris balsamifera