Awabukinol

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	8a6c9eac-fd03-4fbe-a1c4-b9694cba412f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
IUPAC Name	2-[(3aS,5R,8aR)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol
SMILES (Canonical)	CC1=CCC2C1CC(CCC2=C)C(C)(C)O
SMILES (Isomeric)	CC1=CC[C@@H]2[C@@H]1C[C@@H](CCC2=C)C(C)(C)O
InChI	InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m1/s1
InChI Key	KOMASUWOXAIAJL-HZSPNIEDSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₄O
Molecular Weight	220.35 g/mol
Exact Mass	220.182715385 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.50
Atomic LogP (AlogP)	3.70
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

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	+	0.9916	99.16%
Caco-2	+	0.5671	56.71%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6411	64.11%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.8760	87.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9258	92.58%
P-glycoprotein inhibitior	-	0.9324	93.24%
P-glycoprotein substrate	-	0.8552	85.52%
CYP3A4 substrate	+	0.5052	50.52%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7267	72.67%
CYP3A4 inhibition	-	0.9227	92.27%
CYP2C9 inhibition	-	0.5413	54.13%
CYP2C19 inhibition	-	0.5879	58.79%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.6577	65.77%
CYP2C8 inhibition	-	0.6064	60.64%
CYP inhibitory promiscuity	-	0.7845	78.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6011	60.11%
Eye corrosion	-	0.9263	92.63%
Eye irritation	-	0.7473	74.73%
Skin irritation	+	0.6118	61.18%
Skin corrosion	-	0.9571	95.71%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6736	67.36%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	+	0.6954	69.54%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7508	75.08%
Acute Oral Toxicity (c)	III	0.7319	73.19%
Estrogen receptor binding	-	0.8074	80.74%
Androgen receptor binding	-	0.6896	68.96%
Thyroid receptor binding	-	0.5560	55.60%
Glucocorticoid receptor binding	-	0.6127	61.27%
Aromatase binding	-	0.8294	82.94%
PPAR gamma	-	0.7390	73.90%
Honey bee toxicity	-	0.9101	91.01%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9801	98.01%

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	96.96%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.37%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.03%	91.11%
CHEMBL1871	P10275	Androgen Receptor	85.12%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.97%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.35%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.40%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.24%	93.65%
CHEMBL2581	P07339	Cathepsin D	80.78%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%

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.