alpha-PHELLANDRENE

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	1a2ca4c6-9efd-4d0b-a844-ee5c7f4eadae
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	2-methyl-5-propan-2-ylcyclohexa-1,3-diene
SMILES (Canonical)	CC1=CCC(C=C1)C(C)C
SMILES (Isomeric)	CC1=CCC(C=C1)C(C)C
InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
InChI Key	OGLDWXZKYODSOB-UHFFFAOYSA-N
Popularity	815 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₆
Molecular Weight	136.23 g/mol
Exact Mass	136.125200510 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	3.20
Atomic LogP (AlogP)	3.16
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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99-83-2

p-Mentha-1,5-diene

Menthadiene

alpha-Fellandrene

Dihydro-p-cymene

alpha Phellandrene

5-Isopropyl-2-methyl-1,3-cyclohexadiene

4-Isopropyl-1-methyl-1,5-cyclohexadiene

Phellandrene, alpha-

2-Methyl-5-isopropyl-1,3-cyclohexadiene

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

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	+	0.9950	99.50%
Caco-2	+	0.9013	90.13%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5791	57.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9556	95.56%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9051	90.51%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.8867	88.67%
CYP3A4 substrate	-	0.7027	70.27%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.7751	77.51%
CYP3A4 inhibition	-	0.9115	91.15%
CYP2C9 inhibition	-	0.8910	89.10%
CYP2C19 inhibition	-	0.8895	88.95%
CYP2D6 inhibition	-	0.9045	90.45%
CYP1A2 inhibition	-	0.8302	83.02%
CYP2C8 inhibition	-	0.9839	98.39%
CYP inhibitory promiscuity	-	0.6461	64.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5364	53.64%
Carcinogenicity (trinary)	Warning	0.5247	52.47%
Eye corrosion	+	0.8626	86.26%
Eye irritation	+	0.9690	96.90%
Skin irritation	+	0.8681	86.81%
Skin corrosion	-	0.7865	78.65%
Ames mutagenesis	-	0.7564	75.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.9442	94.42%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.7425	74.25%
Nephrotoxicity	-	0.5618	56.18%
Acute Oral Toxicity (c)	IV	0.5836	58.36%
Estrogen receptor binding	-	0.9773	97.73%
Androgen receptor binding	-	0.9252	92.52%
Thyroid receptor binding	-	0.9184	91.84%
Glucocorticoid receptor binding	-	0.8915	89.15%
Aromatase binding	-	0.9390	93.90%
PPAR gamma	-	0.9141	91.41%
Honey bee toxicity	-	0.9056	90.56%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9746	97.46%

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.18%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.82%	93.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.12%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.71%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.69%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.51%	91.11%

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.

PubChem	7460
NPASS	NPC45727
LOTUS	LTS0157173
wikiData	Q19606345

alpha-PHELLANDRENE

Table of Contents

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties (via admetSAR 2)

Targets

Proven Targets:

Predicted Targets (via Super-PRED):

Plants that contains it

Cross-Links