Debromoelastol

Details

• Internal ID: be1f9271-d31a-4003-973a-9be240cdcf35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: (3S,6R)-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
• SMILES (Canonical): CC1=C(CC2(CC1)C(=C)CC(CC2(C)C)O)Cl
• SMILES (Isomeric): CC1=C(C[C@@]2(CC1)C(=C)C[C@H](CC2(C)C)O)Cl
• InChI: InChI=1S/C15H23ClO/c1-10-5-6-15(9-13(10)16)11(2)7-12(17)8-14(15,3)4/h12,17H,2,5-9H2,1,3-4H3/t12-,15+/m1/s1
• InChI Key: UOBRYTSETJXBTL-DOMZBBRYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃ClO
• Molecular Weight: 254.79 g/mol
• Exact Mass: 254.1437430 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 1
• 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	+	0.9954	99.54%
Caco-2	+	0.8765	87.65%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5123	51.23%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.8276	82.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6833	68.33%
P-glycoprotein inhibitior	-	0.9127	91.27%
P-glycoprotein substrate	-	0.8640	86.40%
CYP3A4 substrate	+	0.6354	63.54%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7595	75.95%
CYP3A4 inhibition	-	0.8117	81.17%
CYP2C9 inhibition	-	0.7760	77.60%
CYP2C19 inhibition	-	0.7569	75.69%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	-	0.8584	85.84%
CYP inhibitory promiscuity	-	0.8582	85.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8251	82.51%
Carcinogenicity (trinary)	Non-required	0.6498	64.98%
Eye corrosion	-	0.9789	97.89%
Eye irritation	+	0.8139	81.39%
Skin irritation	+	0.5500	55.00%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4482	44.82%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5949	59.49%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6473	64.73%
Acute Oral Toxicity (c)	III	0.5882	58.82%
Estrogen receptor binding	-	0.8005	80.05%
Androgen receptor binding	+	0.6293	62.93%
Thyroid receptor binding	-	0.5993	59.93%
Glucocorticoid receptor binding	+	0.5964	59.64%
Aromatase binding	-	0.5110	51.10%
PPAR gamma	-	0.7426	74.26%
Honey bee toxicity	-	0.7734	77.34%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9967	99.67%

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	91.52%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	88.05%	95.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.96%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.51%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.16%	86.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.59%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

Plants that contains it

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

Cross-Links

• PubChem: 102233554
• NPASS: NPC38748
• LOTUS: LTS0001689
• wikiData: Q105276255