(1S,2Z,5S,6S)-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptan-5-ol

Details

• Internal ID: 9fce8645-f773-49e9-9827-9e0922981497
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: (1S,2Z,5S,6S)-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptan-5-ol
• SMILES (Canonical): CC#CC#CC#CC=C1C2C(O2)C(CO1)O
• SMILES (Isomeric): CC#CC#CC#C/C=C\1/[C@@H]2[C@@H](O2)[C@H](CO1)O
• InChI: InChI=1S/C13H10O3/c1-2-3-4-5-6-7-8-11-13-12(16-13)10(14)9-15-11/h8,10,12-14H,9H2,1H3/b11-8-/t10-,12-,13+/m0/s1
• InChI Key: ZSUOOFBZFUHJCW-TUUDOBRQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₃
• Molecular Weight: 214.22 g/mol
• Exact Mass: 214.062994177 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.06
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9771	97.71%
Caco-2	-	0.8236	82.36%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5609	56.09%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9483	94.83%
P-glycoprotein inhibitior	-	0.9560	95.60%
P-glycoprotein substrate	-	0.8518	85.18%
CYP3A4 substrate	-	0.5198	51.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8027	80.27%
CYP3A4 inhibition	-	0.9211	92.11%
CYP2C9 inhibition	-	0.9649	96.49%
CYP2C19 inhibition	-	0.8692	86.92%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.7915	79.15%
CYP2C8 inhibition	-	0.9286	92.86%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6010	60.10%
Eye corrosion	-	0.9375	93.75%
Eye irritation	-	0.9794	97.94%
Skin irritation	-	0.5276	52.76%
Skin corrosion	-	0.8712	87.12%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7023	70.23%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.7008	70.08%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5949	59.49%
Acute Oral Toxicity (c)	III	0.4309	43.09%
Estrogen receptor binding	-	0.4761	47.61%
Androgen receptor binding	-	0.6368	63.68%
Thyroid receptor binding	+	0.5310	53.10%
Glucocorticoid receptor binding	-	0.5520	55.20%
Aromatase binding	-	0.5640	56.40%
PPAR gamma	-	0.5407	54.07%
Honey bee toxicity	-	0.8117	81.17%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.9122	91.22%

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	93.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.60%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.35%	95.58%
CHEMBL3401	O75469	Pregnane X receptor	85.12%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.66%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.73%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.71%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.50%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.17%	100.00%

Plants that contains it

• Plecostachys serpyllifolia

Cross-Links

• PubChem: 163195083
• LOTUS: LTS0032644
• wikiData: Q105382738