trans-Dihydroocimene

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	65dd29a6-5e4d-433c-88f5-62cf2872e6ab
Taxonomy	Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name	(3E)-3,7-dimethylocta-1,3-diene
SMILES (Canonical)	CC(C)CCC=C(C)C=C
SMILES (Isomeric)	CC(C)CC/C=C(\C)/C=C
InChI	InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,8-9H,1,6-7H2,2-4H3/b10-8+
InChI Key	WUIFRGYQELQKDN-CSKARUKUSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₈
Molecular Weight	138.25 g/mol
Exact Mass	138.140850574 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	4.50
Atomic LogP (AlogP)	3.55
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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(E)-Dihydroocimene

SCHEMBL1552503

SCHEMBL11512730

WUIFRGYQELQKDN-CSKARUKUSA-N

2,6-Dimethyl-5,7-octadiene (trans)

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.9274	92.74%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Nucleus	0.8142	81.42%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9030	90.30%
P-glycoprotein inhibitior	-	0.9885	98.85%
P-glycoprotein substrate	-	0.9377	93.77%
CYP3A4 substrate	-	0.6649	66.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7650	76.50%
CYP3A4 inhibition	-	0.9679	96.79%
CYP2C9 inhibition	-	0.9155	91.55%
CYP2C19 inhibition	-	0.8964	89.64%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.7714	77.14%
CYP2C8 inhibition	-	0.9937	99.37%
CYP inhibitory promiscuity	-	0.7429	74.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Warning	0.4987	49.87%
Eye corrosion	+	0.7222	72.22%
Eye irritation	+	0.9786	97.86%
Skin irritation	+	0.8833	88.33%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6135	61.35%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5239	52.39%
Acute Oral Toxicity (c)	III	0.8504	85.04%
Estrogen receptor binding	-	0.9744	97.44%
Androgen receptor binding	-	0.9056	90.56%
Thyroid receptor binding	-	0.8943	89.43%
Glucocorticoid receptor binding	-	0.8356	83.56%
Aromatase binding	-	0.9302	93.02%
PPAR gamma	-	0.8699	86.99%
Honey bee toxicity	-	0.8750	87.50%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9750	97.50%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.15%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	88.00%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.04%	96.09%

Plants that contains it

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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.