Grandilobatin C

Details

• Internal ID: c2db717d-abf8-440e-8d90-b2c6c54983f5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3E,8R,9E,13S)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione
• InChI: InChI=1S/C20H32O3/c1-14-7-6-8-19(22)16(3)13-17(20(4,5)23)10-9-15(2)12-18(21)11-14/h7,13,15-16,23H,6,8-12H2,1-5H3/b14-7+,17-13+/t15-,16+/m0/s1
• InChI Key: KNDKWZIZEPJABD-FRIJAAEYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL520809

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7268	72.68%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8600	86.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.6241	62.41%
P-glycoprotein inhibitior	-	0.8528	85.28%
P-glycoprotein substrate	-	0.7204	72.04%
CYP3A4 substrate	+	0.5717	57.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8182	81.82%
CYP3A4 inhibition	-	0.6840	68.40%
CYP2C9 inhibition	-	0.8059	80.59%
CYP2C19 inhibition	-	0.8411	84.11%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.8002	80.02%
CYP2C8 inhibition	-	0.6722	67.22%
CYP inhibitory promiscuity	-	0.9298	92.98%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.5800	58.00%
Eye corrosion	-	0.9753	97.53%
Eye irritation	-	0.9075	90.75%
Skin irritation	+	0.6181	61.81%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.6228	62.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.3860	38.60%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7053	70.53%
skin sensitisation	+	0.6706	67.06%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5412	54.12%
Acute Oral Toxicity (c)	III	0.4974	49.74%
Estrogen receptor binding	-	0.7615	76.15%
Androgen receptor binding	-	0.7250	72.50%
Thyroid receptor binding	+	0.7033	70.33%
Glucocorticoid receptor binding	+	0.6266	62.66%
Aromatase binding	-	0.7975	79.75%
PPAR gamma	-	0.5369	53.69%
Honey bee toxicity	-	0.8466	84.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9857	98.57%

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	98.29%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.90%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.82%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.61%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.04%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.80%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	81.66%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.16%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24899406
• LOTUS: LTS0259131
• wikiData: Q105143348