1,10-Dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-14-ene-2,13-dione

Details

• Internal ID: df9fe0c2-4e5e-4027-8703-19d5df7a3e3e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-14-ene-2,13-dione
• InChI: InChI=1S/C20H30O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9,11,13-15,23-24H,6-8,10H2,1-5H3
• InChI Key: SYTUAXJMSBBHKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.6868	68.68%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7025	70.25%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9026	90.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5135	51.35%
BSEP inhibitior	-	0.8931	89.31%
P-glycoprotein inhibitior	-	0.8127	81.27%
P-glycoprotein substrate	-	0.6941	69.41%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.7765	77.65%
CYP2C9 inhibition	-	0.6804	68.04%
CYP2C19 inhibition	-	0.7637	76.37%
CYP2D6 inhibition	-	0.9486	94.86%
CYP1A2 inhibition	-	0.7048	70.48%
CYP2C8 inhibition	-	0.7993	79.93%
CYP inhibitory promiscuity	-	0.9531	95.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5926	59.26%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9321	93.21%
Skin irritation	+	0.6142	61.42%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5842	58.42%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.6791	67.91%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7140	71.40%
Acute Oral Toxicity (c)	I	0.4512	45.12%
Estrogen receptor binding	+	0.7697	76.97%
Androgen receptor binding	+	0.6222	62.22%
Thyroid receptor binding	+	0.6888	68.88%
Glucocorticoid receptor binding	+	0.7433	74.33%
Aromatase binding	-	0.4862	48.62%
PPAR gamma	-	0.6205	62.05%
Honey bee toxicity	-	0.8558	85.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9775	97.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.97%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.68%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.27%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.40%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.12%	91.11%
CHEMBL1871	P10275	Androgen Receptor	85.30%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.86%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.99%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.85%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.93%	97.25%

Plants that contains it

• Jatropha weddeliana

Cross-Links

• PubChem: 162852810
• LOTUS: LTS0250439
• wikiData: Q105263790