15-Hydroxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

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	7ca7de68-951a-4f5c-96ea-db6600484428
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name	15-hydroxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
SMILES (Canonical)	CC(=CCCC(=O)C)CCC=C(C)CCC=C(C)CO
SMILES (Isomeric)	CC(=CCCC(=O)C)CCC=C(C)CCC=C(C)CO
InChI	InChI=1S/C18H30O2/c1-15(10-6-12-17(3)14-19)8-5-9-16(2)11-7-13-18(4)20/h8,11-12,19H,5-7,9-10,13-14H2,1-4H3
InChI Key	BCMCYUUFPFCEKN-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₃₀O₂
Molecular Weight	278.40 g/mol
Exact Mass	278.224580195 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	4.30
Atomic LogP (AlogP)	4.75
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	10

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	+	0.9884	98.84%
Caco-2	+	0.8473	84.73%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6114	61.14%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8338	83.38%
P-glycoprotein inhibitior	-	0.7828	78.28%
P-glycoprotein substrate	-	0.9614	96.14%
CYP3A4 substrate	-	0.6354	63.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8005	80.05%
CYP3A4 inhibition	-	0.8090	80.90%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	-	0.8686	86.86%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	-	0.6419	64.19%
CYP2C8 inhibition	-	0.9760	97.60%
CYP inhibitory promiscuity	-	0.8155	81.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.7016	70.16%
Eye corrosion	-	0.6100	61.00%
Eye irritation	+	0.5990	59.90%
Skin irritation	+	0.5568	55.68%
Skin corrosion	-	0.9800	98.00%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4163	41.63%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.7191	71.91%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6525	65.25%
Acute Oral Toxicity (c)	III	0.8506	85.06%
Estrogen receptor binding	-	0.7727	77.27%
Androgen receptor binding	-	0.8849	88.49%
Thyroid receptor binding	-	0.6285	62.85%
Glucocorticoid receptor binding	-	0.6918	69.18%
Aromatase binding	-	0.5633	56.33%
PPAR gamma	+	0.7630	76.30%
Honey bee toxicity	-	0.9395	93.95%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7707	77.07%

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	89.20%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.34%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.85%	92.08%
CHEMBL2581	P07339	Cathepsin D	83.59%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.75%	89.34%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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