Dactyloxene D

Details

• Internal ID: dacb9b50-8306-4762-b5bf-870fd810f75e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (2S,4aR,8R,8aS)-2-ethenyl-2,8,8a-trimethyl-5-methylidene-3,4,4a,6,7,8-hexahydrochromene
• SMILES (Canonical): CC1CCC(=C)C2C1(OC(CC2)(C)C=C)C
• SMILES (Isomeric): C[C@@H]1CCC(=C)[C@@H]2[C@]1(O[C@](CC2)(C)C=C)C
• InChI: InChI=1S/C15H24O/c1-6-14(4)10-9-13-11(2)7-8-12(3)15(13,5)16-14/h6,12-13H,1-2,7-10H2,3-5H3/t12-,13-,14-,15+/m1/s1
• InChI Key: BYFHCTPWRGQRAG-TUVASFSCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 157110-32-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.7751	77.51%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4928	49.28%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.8916	89.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9576	95.76%
P-glycoprotein inhibitior	-	0.9253	92.53%
P-glycoprotein substrate	-	0.8887	88.87%
CYP3A4 substrate	+	0.5405	54.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6798	67.98%
CYP3A4 inhibition	-	0.5474	54.74%
CYP2C9 inhibition	-	0.7117	71.17%
CYP2C19 inhibition	+	0.5626	56.26%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	+	0.5688	56.88%
CYP2C8 inhibition	-	0.8125	81.25%
CYP inhibitory promiscuity	-	0.6954	69.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5795	57.95%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.5250	52.50%
Skin irritation	-	0.5636	56.36%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4012	40.12%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	+	0.6509	65.09%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5802	58.02%
Acute Oral Toxicity (c)	III	0.7813	78.13%
Estrogen receptor binding	-	0.6605	66.05%
Androgen receptor binding	-	0.5607	56.07%
Thyroid receptor binding	-	0.6108	61.08%
Glucocorticoid receptor binding	-	0.5454	54.54%
Aromatase binding	-	0.6240	62.40%
PPAR gamma	-	0.6355	63.55%
Honey bee toxicity	-	0.8599	85.99%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9770	97.70%

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	91.66%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.93%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.43%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	85.81%	99.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.45%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.92%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	82.15%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.27%	96.09%

Plants that contains it

• Anethum graveolens
• Cymbidium aloifolium
• Delphinium dictyocarpum
• Ladeania juncea
• Ligularia atroviolacea
• Scutellaria glabra
• Trifolium pannonicum

Cross-Links

• PubChem: 21773084
• NPASS: NPC278859
• LOTUS: LTS0262371
• wikiData: Q104949190