lobocrassin B

Details

• Internal ID: 6da0315a-71b9-497e-97b1-020cdb0b0087
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1R,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
• InChI: InChI=1S/C20H30O3/c1-14-7-5-8-15(2)10-11-17-13-18(23-19(21)16(17)3)20(4,22)12-6-9-14/h8-9,17-18,22H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t17-,18+,20-/m1/s1
• InChI Key: VCLOBFBJUDXQFF-HRZZAAEBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.8472	84.72%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6821	68.21%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.9550	95.50%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7246	72.46%
P-glycoprotein inhibitior	-	0.6343	63.43%
P-glycoprotein substrate	-	0.8904	89.04%
CYP3A4 substrate	+	0.6223	62.23%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	-	0.7329	73.29%
CYP2C9 inhibition	-	0.9204	92.04%
CYP2C19 inhibition	-	0.8314	83.14%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.7093	70.93%
CYP2C8 inhibition	-	0.5796	57.96%
CYP inhibitory promiscuity	-	0.9840	98.40%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8211	82.11%
Skin irritation	+	0.6018	60.18%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6450	64.50%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6161	61.61%
skin sensitisation	-	0.5877	58.77%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6423	64.23%
Acute Oral Toxicity (c)	III	0.6600	66.00%
Estrogen receptor binding	+	0.6320	63.20%
Androgen receptor binding	-	0.5176	51.76%
Thyroid receptor binding	+	0.5324	53.24%
Glucocorticoid receptor binding	+	0.7050	70.50%
Aromatase binding	-	0.5589	55.89%
PPAR gamma	+	0.7802	78.02%
Honey bee toxicity	-	0.8605	86.05%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9607	96.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.66%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.82%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.07%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.44%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.78%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.77%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.16%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.78%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.73%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.20%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.04%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162946802
• LOTUS: LTS0232833
• wikiData: Q105283767