Inonoalliacane F

Details

• Internal ID: 8297e309-1abf-4c76-8668-fb68ad80b521
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,3S,5S,6S,7R,10S)-5,10-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-6,9,9-trimethyl-2-oxatricyclo[5.3.0.01,3]decan-4-one
• SMILES (Canonical): CC1C2CC(C(C23C(O3)(C(=O)C1O)C(=C)CO)O)(C)C
• SMILES (Isomeric): C[C@H]1[C@H]2CC([C@@H]([C@@]23[C@](O3)(C(=O)[C@H]1O)C(=C)CO)O)(C)C
• InChI: InChI=1S/C15H22O5/c1-7(6-16)14-11(18)10(17)8(2)9-5-13(3,4)12(19)15(9,14)20-14/h8-10,12,16-17,19H,1,5-6H2,2-4H3/t8-,9+,10-,12-,14+,15+/m0/s1
• InChI Key: OILZDBLTKJFYLG-KZDQQRADSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 90.30 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.03
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	-	0.6577	65.77%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5683	56.83%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.9171	91.71%
P-glycoprotein substrate	-	0.7489	74.89%
CYP3A4 substrate	+	0.5857	58.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7914	79.14%
CYP3A4 inhibition	-	0.8113	81.13%
CYP2C9 inhibition	-	0.7129	71.29%
CYP2C19 inhibition	-	0.7550	75.50%
CYP2D6 inhibition	-	0.8968	89.68%
CYP1A2 inhibition	-	0.7188	71.88%
CYP2C8 inhibition	-	0.8916	89.16%
CYP inhibitory promiscuity	-	0.6789	67.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6691	66.91%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9262	92.62%
Skin irritation	-	0.6581	65.81%
Skin corrosion	-	0.9173	91.73%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7876	78.76%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.6473	64.73%
skin sensitisation	-	0.7159	71.59%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7620	76.20%
Acute Oral Toxicity (c)	III	0.3942	39.42%
Estrogen receptor binding	+	0.6051	60.51%
Androgen receptor binding	+	0.6518	65.18%
Thyroid receptor binding	+	0.6596	65.96%
Glucocorticoid receptor binding	+	0.6146	61.46%
Aromatase binding	-	0.5670	56.70%
PPAR gamma	-	0.7846	78.46%
Honey bee toxicity	-	0.8460	84.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9666	96.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.01%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.69%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.77%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.42%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.47%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590792
• LOTUS: LTS0186898
• wikiData: Q105192596