Inflexinol

Details

• Internal ID: 5ca1517d-08a4-4237-97d3-ee8828a42cc5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• InChI: InChI=1S/C24H34O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,23-,24+/m1/s1
• InChI Key: ZMYDEPIDSFWDLQ-AZPRSEESSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₇
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.23045342 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL225258

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	-	0.6710	67.10%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6883	68.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	-	0.2142	21.42%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6656	66.56%
P-glycoprotein inhibitior	-	0.5369	53.69%
P-glycoprotein substrate	-	0.6527	65.27%
CYP3A4 substrate	+	0.6873	68.73%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.7975	79.75%
CYP2C9 inhibition	-	0.8467	84.67%
CYP2C19 inhibition	-	0.8182	81.82%
CYP2D6 inhibition	-	0.9336	93.36%
CYP1A2 inhibition	-	0.8167	81.67%
CYP2C8 inhibition	-	0.7029	70.29%
CYP inhibitory promiscuity	-	0.8814	88.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5956	59.56%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8872	88.72%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6877	68.77%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.6051	60.51%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.7083	70.83%
Acute Oral Toxicity (c)	I	0.5068	50.68%
Estrogen receptor binding	+	0.8056	80.56%
Androgen receptor binding	+	0.6138	61.38%
Thyroid receptor binding	-	0.4927	49.27%
Glucocorticoid receptor binding	+	0.7621	76.21%
Aromatase binding	+	0.6512	65.12%
PPAR gamma	+	0.6109	61.09%
Honey bee toxicity	-	0.6714	67.14%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	94.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.43%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.08%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.25%	91.19%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.00%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.79%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.98%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.83%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.66%	99.23%

Plants that contains it

• Isodon excisus
• Isodon inflexus

Cross-Links

• PubChem: 44421641
• LOTUS: LTS0184020
• wikiData: Q104401649