Ganomastenol C

Details

• Internal ID: d10e0c76-a22b-4e57-b072-19fd169ff4e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,3S,4aS,6S,7R,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2,3,6-triol
• SMILES (Canonical): CC1CC2C(CC1O)C(=C)C(C(C2C(C)C)O)O
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@H](C[C@@H]1O)C(=C)[C@@H]([C@H]([C@@H]2C(C)C)O)O
• InChI: InChI=1S/C15H26O3/c1-7(2)13-11-5-8(3)12(16)6-10(11)9(4)14(17)15(13)18/h7-8,10-18H,4-6H2,1-3H3/t8-,10-,11+,12+,13-,14+,15+/m1/s1
• InChI Key: DFYIKKVNOBCCJO-KUXHGULKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	-	0.6857	68.57%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6197	61.97%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9806	98.06%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.8244	82.44%
CYP3A4 substrate	-	0.5667	56.67%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.6884	68.84%
CYP3A4 inhibition	-	0.5689	56.89%
CYP2C9 inhibition	-	0.8036	80.36%
CYP2C19 inhibition	-	0.6893	68.93%
CYP2D6 inhibition	-	0.8715	87.15%
CYP1A2 inhibition	-	0.7720	77.20%
CYP2C8 inhibition	-	0.9394	93.94%
CYP inhibitory promiscuity	-	0.8127	81.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6189	61.89%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.6564	65.64%
Skin irritation	-	0.6182	61.82%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5538	55.38%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6948	69.48%
skin sensitisation	+	0.4909	49.09%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8886	88.86%
Acute Oral Toxicity (c)	III	0.6544	65.44%
Estrogen receptor binding	+	0.5424	54.24%
Androgen receptor binding	-	0.5102	51.02%
Thyroid receptor binding	-	0.5232	52.32%
Glucocorticoid receptor binding	-	0.5074	50.74%
Aromatase binding	-	0.7632	76.32%
PPAR gamma	-	0.7340	73.40%
Honey bee toxicity	-	0.8788	87.88%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.19%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.58%	93.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.57%	97.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.60%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.24%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	81.98%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.82%	96.47%
CHEMBL226	P30542	Adenosine A1 receptor	80.53%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15767795
• LOTUS: LTS0205909
• wikiData: Q77496422