Mannonerolidol

Details

• Internal ID: 660e3ceb-9aec-491f-a919-a37e72574f3f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCC[C@@](C)(C=C)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)C)C
• InChI: InChI=1S/C21H36O6/c1-6-21(5,12-8-11-15(4)10-7-9-14(2)3)27-20-19(25)18(24)17(23)16(13-22)26-20/h6,9,11,16-20,22-25H,1,7-8,10,12-13H2,2-5H3/t16-,17-,18+,19+,20+,21+/m0/s1
• InChI Key: RFJXXUYBKKEANF-FLNLFJTMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₆
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.25118886 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5103	51.03%
Caco-2	-	0.7214	72.14%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8432	84.32%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8958	89.58%
OATP1B3 inhibitior	+	0.8425	84.25%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7898	78.98%
P-glycoprotein inhibitior	-	0.7376	73.76%
P-glycoprotein substrate	-	0.9035	90.35%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.8048	80.48%
CYP2C9 inhibition	-	0.7213	72.13%
CYP2C19 inhibition	-	0.7588	75.88%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.7814	78.14%
CYP2C8 inhibition	-	0.6987	69.87%
CYP inhibitory promiscuity	-	0.9086	90.86%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7116	71.16%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9650	96.50%
Skin irritation	-	0.7023	70.23%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6837	68.37%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6570	65.70%
skin sensitisation	-	0.8096	80.96%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6270	62.70%
Acute Oral Toxicity (c)	III	0.6906	69.06%
Estrogen receptor binding	-	0.6594	65.94%
Androgen receptor binding	-	0.5880	58.80%
Thyroid receptor binding	-	0.4902	49.02%
Glucocorticoid receptor binding	-	0.4765	47.65%
Aromatase binding	+	0.6889	68.89%
PPAR gamma	+	0.5451	54.51%
Honey bee toxicity	-	0.6200	62.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9548	95.48%

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	95.12%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.36%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.15%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.84%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.50%	98.95%
CHEMBL3589	P55263	Adenosine kinase	81.40%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.13%	91.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.46%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720682
• LOTUS: LTS0257956
• wikiData: Q105235447