Flavidulol A

Details

• Internal ID: ba65941a-a065-49cb-b3d4-d20ee0f0022e
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol
• SMILES (Canonical): CC1=CCC2=C(C=CC(=C2CC(=CCC1)C)O)OC
• SMILES (Isomeric): C/C/1=C/CC2=C(C=CC(=C2C/C(=C\CC1)/C)O)OC
• InChI: InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3/b12-7-,13-6-
• InChI Key: SZKZGGBNARQQFB-HWBZFXJUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEBI:173846
• 5,8,9,12-Tetrahydro-4-methoxy-7,11-dimethyl-1-benzocyclodecenol, 9CI
• (6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9311	93.11%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6919	69.19%
OATP2B1 inhibitior	-	0.7095	70.95%
OATP1B1 inhibitior	+	0.9667	96.67%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5442	54.42%
P-glycoprotein inhibitior	-	0.8956	89.56%
P-glycoprotein substrate	-	0.9092	90.92%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	+	0.4942	49.42%
CYP3A4 inhibition	-	0.5193	51.93%
CYP2C9 inhibition	-	0.6878	68.78%
CYP2C19 inhibition	+	0.6337	63.37%
CYP2D6 inhibition	-	0.8603	86.03%
CYP1A2 inhibition	+	0.8917	89.17%
CYP2C8 inhibition	+	0.5633	56.33%
CYP inhibitory promiscuity	-	0.6318	63.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7675	76.75%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.9627	96.27%
Eye irritation	+	0.5578	55.78%
Skin irritation	-	0.5979	59.79%
Skin corrosion	-	0.9147	91.47%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8042	80.42%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5031	50.31%
skin sensitisation	+	0.5130	51.30%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5121	51.21%
Acute Oral Toxicity (c)	III	0.5936	59.36%
Estrogen receptor binding	+	0.6617	66.17%
Androgen receptor binding	+	0.6031	60.31%
Thyroid receptor binding	+	0.5898	58.98%
Glucocorticoid receptor binding	+	0.6461	64.61%
Aromatase binding	-	0.5972	59.72%
PPAR gamma	+	0.6825	68.25%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	95.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.35%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.32%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.30%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.29%	90.24%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.94%	93.99%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.75%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.60%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131752565
• LOTUS: LTS0271032
• wikiData: Q104403436