Crassumolide D

Details

• Internal ID: a62dcd7d-d94f-4c81-8a71-903fcb48d53a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides
• IUPAC Name: (3aS,6R,7E,10E,14E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one
• InChI: InChI=1S/C20H28O3/c1-14-7-5-8-15(2)13-18-17(16(3)19(21)23-18)10-12-20(4,22)11-6-9-14/h6-7,11,13,17-18,22H,3,5,8-10,12H2,1-2,4H3/b11-6+,14-7+,15-13+/t17-,18-,20-/m0/s1
• InChI Key: KJXGGBUBHZLVAV-FTHBWNQNSA-N
• Popularity: 2 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): 46.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL572861

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.7235	72.35%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6388	63.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.8809	88.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6413	64.13%
P-glycoprotein inhibitior	-	0.6962	69.62%
P-glycoprotein substrate	-	0.8694	86.94%
CYP3A4 substrate	+	0.6565	65.65%
CYP2C9 substrate	-	0.8223	82.23%
CYP2D6 substrate	-	0.8552	85.52%
CYP3A4 inhibition	-	0.6289	62.89%
CYP2C9 inhibition	-	0.8529	85.29%
CYP2C19 inhibition	-	0.7512	75.12%
CYP2D6 inhibition	-	0.9529	95.29%
CYP1A2 inhibition	+	0.5812	58.12%
CYP2C8 inhibition	+	0.4793	47.93%
CYP inhibitory promiscuity	-	0.9453	94.53%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5686	56.86%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9181	91.81%
Skin irritation	+	0.6326	63.26%
Skin corrosion	-	0.9125	91.25%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4015	40.15%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6531	65.31%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5703	57.03%
Acute Oral Toxicity (c)	III	0.5167	51.67%
Estrogen receptor binding	-	0.4752	47.52%
Androgen receptor binding	-	0.6065	60.65%
Thyroid receptor binding	+	0.5653	56.53%
Glucocorticoid receptor binding	+	0.7480	74.80%
Aromatase binding	-	0.6177	61.77%
PPAR gamma	-	0.5644	56.44%
Honey bee toxicity	-	0.8427	84.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9820	98.20%

Targets

Proven Targets:

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	95.85%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.77%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.73%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.55%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.12%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.44%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.97%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.92%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	83.01%	97.79%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.28%	93.03%
CHEMBL1871	P10275	Androgen Receptor	80.02%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25156699
• LOTUS: LTS0144402
• wikiData: Q105142030