5,12-Dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione

Details

• Internal ID: 24ee7bf5-dec2-4dea-bc98-3364f6e57a20
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids
• IUPAC Name: 5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione
• InChI: InChI=1S/C20H28O3/c1-12(2)18-16(22)11-19(5)10-15(21)14(4)8-6-7-13(3)9-17-20(18,19)23-17/h7,12,17-18H,4,6,8-11H2,1-3,5H3
• InChI Key: GBQBSZHGWQDJFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.8438	84.38%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5817	58.17%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9035	90.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.5102	51.02%
P-glycoprotein inhibitior	-	0.6717	67.17%
P-glycoprotein substrate	-	0.8249	82.49%
CYP3A4 substrate	+	0.6062	60.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8319	83.19%
CYP3A4 inhibition	-	0.8588	85.88%
CYP2C9 inhibition	-	0.6827	68.27%
CYP2C19 inhibition	-	0.6976	69.76%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	+	0.7013	70.13%
CYP2C8 inhibition	-	0.7275	72.75%
CYP inhibitory promiscuity	-	0.9207	92.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5799	57.99%
Eye corrosion	-	0.9708	97.08%
Eye irritation	-	0.8705	87.05%
Skin irritation	+	0.5262	52.62%
Skin corrosion	-	0.9024	90.24%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6499	64.99%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6699	66.99%
skin sensitisation	+	0.5113	51.13%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7457	74.57%
Acute Oral Toxicity (c)	III	0.5077	50.77%
Estrogen receptor binding	-	0.4825	48.25%
Androgen receptor binding	+	0.6717	67.17%
Thyroid receptor binding	-	0.5493	54.93%
Glucocorticoid receptor binding	+	0.6755	67.55%
Aromatase binding	+	0.5349	53.49%
PPAR gamma	-	0.5642	56.42%
Honey bee toxicity	-	0.7636	76.36%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9866	98.66%

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	94.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.30%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.16%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.71%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.70%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.28%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.01%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.90%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.89%	96.47%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.82%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.38%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.29%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75072340
• LOTUS: LTS0259323
• wikiData: Q105006025