Aciphyllene

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	296f2b87-e1a2-47f9-920d-999f41d22cc6
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
IUPAC Name	3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene
SMILES (Canonical)	CC1CCC(CC2=C(CCC12)C)C(=C)C
SMILES (Isomeric)	CC1CCC(CC2=C(CCC12)C)C(=C)C
InChI	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11,13-14H,1,5-9H2,2-4H3
InChI Key	YIWKBKBHKZAWQV-UHFFFAOYSA-N
Popularity	0 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	4.60
Atomic LogP (AlogP)	4.73
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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Guaia-4,11-diene

4,11(13)-Guaiadiene

YIWKBKBHKZAWQV-UHFFFAOYSA-N

5-Isopropenyl-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulene

Q67879661

5-Isopropenyl-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulene #

(5R,8S,8aS)-3,8-Dimethyl-5-(prop-1-en-2-yl)-1,2,4,5,6,7,8,8a-octahydroazulene

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	+	0.9926	99.26%
Caco-2	+	0.9353	93.53%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7069	70.69%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8774	87.74%
P-glycoprotein inhibitior	-	0.8695	86.95%
P-glycoprotein substrate	-	0.8088	80.88%
CYP3A4 substrate	-	0.5349	53.49%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.6973	69.73%
CYP3A4 inhibition	-	0.9414	94.14%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7457	74.57%
CYP2D6 inhibition	-	0.9171	91.71%
CYP1A2 inhibition	-	0.5965	59.65%
CYP2C8 inhibition	-	0.7800	78.00%
CYP inhibitory promiscuity	-	0.7944	79.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.4450	44.50%
Eye corrosion	-	0.8060	80.60%
Eye irritation	+	0.9231	92.31%
Skin irritation	+	0.5756	57.56%
Skin corrosion	-	0.9706	97.06%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3850	38.50%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	+	0.7987	79.87%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7478	74.78%
Acute Oral Toxicity (c)	III	0.8608	86.08%
Estrogen receptor binding	-	0.8817	88.17%
Androgen receptor binding	-	0.5482	54.82%
Thyroid receptor binding	-	0.7322	73.22%
Glucocorticoid receptor binding	-	0.8327	83.27%
Aromatase binding	-	0.7558	75.58%
PPAR gamma	-	0.8264	82.64%
Honey bee toxicity	-	0.9247	92.47%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9974	99.74%

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.21%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.15%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.57%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.55%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.24%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.51%	100.00%

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.

Astragalus mongholicus