Ganomastenol A

Details

• Internal ID: 0c3e765a-b1e7-42c1-85e9-31b1547d7dc9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,3S,4aS,6R,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2,3,6-triol
• SMILES (Canonical): CC1=CC2C(CC1O)C(=C)C(C(C2C(C)C)O)O
• SMILES (Isomeric): CC1=C[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/C15H24O3/c1-7(2)13-11-5-8(3)12(16)6-10(11)9(4)14(17)15(13)18/h5,7,10-18H,4,6H2,1-3H3/t10-,11+,12-,13-,14+,15+/m1/s1
• InChI Key: CXHFTASPLLKBBA-QLKXBERHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.49
• 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	+	0.9927	99.27%
Caco-2	-	0.6476	64.76%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5694	56.94%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9874	98.74%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.8040	80.40%
CYP3A4 substrate	-	0.5509	55.09%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.6884	68.84%
CYP3A4 inhibition	-	0.7265	72.65%
CYP2C9 inhibition	-	0.7868	78.68%
CYP2C19 inhibition	-	0.6723	67.23%
CYP2D6 inhibition	-	0.8031	80.31%
CYP1A2 inhibition	-	0.7208	72.08%
CYP2C8 inhibition	-	0.9316	93.16%
CYP inhibitory promiscuity	-	0.6884	68.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8908	89.08%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8182	81.82%
Skin irritation	-	0.5923	59.23%
Skin corrosion	-	0.8941	89.41%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4935	49.35%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	+	0.6825	68.25%
skin sensitisation	+	0.5469	54.69%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8284	82.84%
Acute Oral Toxicity (c)	III	0.6765	67.65%
Estrogen receptor binding	-	0.7007	70.07%
Androgen receptor binding	-	0.6646	66.46%
Thyroid receptor binding	-	0.5750	57.50%
Glucocorticoid receptor binding	-	0.6280	62.80%
Aromatase binding	-	0.7716	77.16%
PPAR gamma	-	0.7450	74.50%
Honey bee toxicity	-	0.8547	85.47%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9597	95.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.95%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.42%	97.23%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.47%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.23%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.11%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.45%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.21%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.70%	90.71%
CHEMBL1871	P10275	Androgen Receptor	80.30%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15767793
• LOTUS: LTS0080150
• wikiData: Q77505680