Graphostromabisabol A

Details

• Internal ID: 80ff40f1-986f-4f50-aae4-eaf33f02ff81
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,6S)-6-[(1R,5S)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylheptane-2,3,6-triol
• InChI: InChI=1S/C15H28O4/c1-10-5-6-11(9-12(10)16)15(4,19)8-7-13(17)14(2,3)18/h5,11-13,16-19H,6-9H2,1-4H3/t11-,12+,13-,15+/m1/s1
• InChI Key: SAAGGFOSIFQQMO-COMQUAJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₄
• Molecular Weight: 272.38 g/mol
• Exact Mass: 272.19875937 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9716	97.16%
Caco-2	-	0.6421	64.21%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7813	78.13%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9351	93.51%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6953	69.53%
P-glycoprotein inhibitior	-	0.9575	95.75%
P-glycoprotein substrate	-	0.6218	62.18%
CYP3A4 substrate	-	0.5225	52.25%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7644	76.44%
CYP3A4 inhibition	-	0.7952	79.52%
CYP2C9 inhibition	-	0.8681	86.81%
CYP2C19 inhibition	-	0.8036	80.36%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.9171	91.71%
CYP2C8 inhibition	-	0.8734	87.34%
CYP inhibitory promiscuity	-	0.9231	92.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7236	72.36%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8710	87.10%
Skin irritation	-	0.5141	51.41%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6895	68.95%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.5970	59.70%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8310	83.10%
Acute Oral Toxicity (c)	III	0.6862	68.62%
Estrogen receptor binding	+	0.5789	57.89%
Androgen receptor binding	-	0.8236	82.36%
Thyroid receptor binding	+	0.5294	52.94%
Glucocorticoid receptor binding	+	0.7775	77.75%
Aromatase binding	-	0.5751	57.51%
PPAR gamma	-	0.6466	64.66%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9763	97.63%

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	97.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.01%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.91%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.31%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	87.12%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.08%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.53%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.99%	97.23%
CHEMBL2996	Q05655	Protein kinase C delta	81.05%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590228
• LOTUS: LTS0219929
• wikiData: Q105248725