Ocimene

Details

• Internal ID: 5c52ae41-7802-4b28-9809-518681063e78
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (3E,5E)-3,7-dimethylocta-1,3,5-triene
• InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-9H,1H2,2-4H3/b7-6+,10-8+
• InChI Key: PMRMCTRIVCIICU-LQPGMRSMSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23 g/mol
• Exact Mass: 136.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 29714-87-2
• 2,6-Dimethyloctane, hexadehydro derivative
• 11LWZ8H108
• ocimenes
• OCIMENE [MI]
• RefChem:855387
• CHEBI:87751
• ocimene
• Octatriene, dimethyl-
• UNII-11LWZ8H108
• SCHEMBL28846606
• PMRMCTRIVCIICU-LQPGMRSMSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.9157	91.57%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4778	47.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8653	86.53%
P-glycoprotein inhibitior	-	0.9840	98.40%
P-glycoprotein substrate	-	0.9536	95.36%
CYP3A4 substrate	-	0.6674	66.74%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8047	80.47%
CYP3A4 inhibition	-	0.9124	91.24%
CYP2C9 inhibition	-	0.8899	88.99%
CYP2C19 inhibition	-	0.8666	86.66%
CYP2D6 inhibition	-	0.9303	93.03%
CYP1A2 inhibition	-	0.8596	85.96%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.7220	72.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6783	67.83%
Carcinogenicity (trinary)	Warning	0.5909	59.09%
Eye corrosion	+	0.9590	95.90%
Eye irritation	+	0.9880	98.80%
Skin irritation	+	0.7427	74.27%
Skin corrosion	-	0.9684	96.84%
Ames mutagenesis	-	0.7591	75.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.6374	63.74%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.8744	87.44%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.6214	62.14%
Nephrotoxicity	+	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.5588	55.88%
Estrogen receptor binding	-	0.9701	97.01%
Androgen receptor binding	-	0.9399	93.99%
Thyroid receptor binding	-	0.8875	88.75%
Glucocorticoid receptor binding	-	0.8522	85.22%
Aromatase binding	-	0.9050	90.50%
PPAR gamma	-	0.9227	92.27%
Honey bee toxicity	-	0.8123	81.23%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9366	93.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.71%	94.45%

Plants that contains it

• Achillea grandifolia
• Aframomum melegueta
• Amorphophallus margaritifer
• Athamanta macedonica
• Azadirachta indica
• Chrysanthemum indicum
• Cinnamomum camphora
• Citrus × aurantium
• Cymbopogon citratus
• Daphne odora
• Houttuynia cordata
• Lavandula angustifolia subsp. angustifolia
• Melissa officinalis
• Montanoa tomentosa
• Nepeta nepetella
• Parthenium argentatum
• Parthenium incanum
• Perilla frutescens
• Perilla frutescens var. hirtella
• Pinus pinea
• Senecio scandens
• Syringa vulgaris
• Syzygium aromaticum
• Tagetes erecta
• Tetradium ruticarpum
• Thymus vulgaris

Cross-Links

• PubChem: 6434062
• NPASS: NPC107122
• LOTUS: LTS0270900
• wikiData: Q76325757