beta-Guaiene

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	9246552c-f79f-4c83-a203-7dd30ead8ec4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
SMILES (Canonical)	CC1CCC(=C(C)C)CC2=C1CCC2C
SMILES (Isomeric)	C[C@H]1CCC(=C(C)C)CC2=C1CC[C@@H]2C
InChI	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m0/s1
InChI Key	GIBQERSGRNPMEH-RYUDHWBXSA-N
Popularity	59 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄
Molecular Weight	204.35 g/mol
Exact Mass	204.187800766 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	4.10
Atomic LogP (AlogP)	4.87
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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beta-Guaiene

Guaia-1(5),7(11)-diene

.beta.-Guaiene

Guaiene, beta-

Guaiene(Technical)

(1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene

UNII-1D018Q907T

Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S-cis)-

1D018Q907T

(1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene

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	+	0.9939	99.39%
Caco-2	+	0.9461	94.61%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5690	56.90%
OATP2B1 inhibitior	-	0.8442	84.42%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8232	82.32%
P-glycoprotein inhibitior	-	0.8830	88.30%
P-glycoprotein substrate	-	0.9557	95.57%
CYP3A4 substrate	-	0.5972	59.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7217	72.17%
CYP3A4 inhibition	-	0.9636	96.36%
CYP2C9 inhibition	-	0.7633	76.33%
CYP2C19 inhibition	-	0.7642	76.42%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.6394	63.94%
CYP2C8 inhibition	-	0.9351	93.51%
CYP inhibitory promiscuity	-	0.7706	77.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4614	46.14%
Eye corrosion	-	0.8353	83.53%
Eye irritation	+	0.9090	90.90%
Skin irritation	+	0.5993	59.93%
Skin corrosion	-	0.9622	96.22%
Ames mutagenesis	-	0.8854	88.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7209	72.09%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.8446	84.46%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6636	66.36%
Acute Oral Toxicity (c)	III	0.8364	83.64%
Estrogen receptor binding	-	0.9279	92.79%
Androgen receptor binding	-	0.6344	63.44%
Thyroid receptor binding	-	0.6779	67.79%
Glucocorticoid receptor binding	-	0.8451	84.51%
Aromatase binding	-	0.8937	89.37%
PPAR gamma	-	0.8584	85.84%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9959	99.59%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.78%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.63%	92.94%

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.