Flammulinol A

Details

• Internal ID: 11add8e9-a745-47a6-ba84-7247fb18e55c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3aS,3bS,5R,6aR,7aS)-5-(hydroxymethyl)-1,3a,5-trimethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-3-one
• SMILES (Canonical): CC1=CC(=O)C2(C1CC3C2CC(C3)(C)CO)C
• SMILES (Isomeric): CC1=CC(=O)[C@@]2([C@H]1C[C@H]3[C@@H]2C[C@](C3)(C)CO)C
• InChI: InChI=1S/C15H22O2/c1-9-4-13(17)15(3)11(9)5-10-6-14(2,8-16)7-12(10)15/h4,10-12,16H,5-8H2,1-3H3/t10-,11+,12+,14-,15-/m1/s1
• InChI Key: UVSPCYVKHYHCBU-CYHVGBIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8829	88.29%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5279	52.79%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8803	88.03%
P-glycoprotein inhibitior	-	0.9618	96.18%
P-glycoprotein substrate	-	0.7402	74.02%
CYP3A4 substrate	+	0.5744	57.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8886	88.86%
CYP3A4 inhibition	-	0.7013	70.13%
CYP2C9 inhibition	-	0.8369	83.69%
CYP2C19 inhibition	-	0.8503	85.03%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.7161	71.61%
CYP2C8 inhibition	-	0.9171	91.71%
CYP inhibitory promiscuity	-	0.8562	85.62%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5751	57.51%
Eye corrosion	-	0.9678	96.78%
Eye irritation	-	0.9447	94.47%
Skin irritation	-	0.6358	63.58%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4908	49.08%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5866	58.66%
skin sensitisation	-	0.5422	54.22%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6648	66.48%
Acute Oral Toxicity (c)	III	0.6852	68.52%
Estrogen receptor binding	+	0.6165	61.65%
Androgen receptor binding	-	0.5134	51.34%
Thyroid receptor binding	+	0.6455	64.55%
Glucocorticoid receptor binding	+	0.6274	62.74%
Aromatase binding	-	0.5491	54.91%
PPAR gamma	-	0.7145	71.45%
Honey bee toxicity	-	0.8675	86.75%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9720	97.20%

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	94.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.11%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.08%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.23%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.52%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.13%	98.95%
CHEMBL1871	P10275	Androgen Receptor	81.64%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101569461
• LOTUS: LTS0203313
• wikiData: Q77372243