6-Hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-7,12-dione

Details

• Internal ID: 806fdfc2-0514-47f2-9def-fb95efb32973
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 6-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-7,12-dione
• SMILES (Canonical): CC1C2CCC34CC(C=C3)(C(=O)CC4C2(CC(=O)C1O)C)C
• SMILES (Isomeric): CC1C2CCC34CC(C=C3)(C(=O)CC4C2(CC(=O)C1O)C)C
• InChI: InChI=1S/C19H26O3/c1-11-12-4-5-19-7-6-17(2,10-19)15(21)8-14(19)18(12,3)9-13(20)16(11)22/h6-7,11-12,14,16,22H,4-5,8-10H2,1-3H3
• InChI Key: IRYUPYDARTVADE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.91
• 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	+	0.9947	99.47%
Caco-2	+	0.6138	61.38%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8007	80.07%
OATP2B1 inhibitior	-	0.8656	86.56%
OATP1B1 inhibitior	+	0.8695	86.95%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.8250	82.50%
BSEP inhibitior	+	0.6483	64.83%
P-glycoprotein inhibitior	-	0.8275	82.75%
P-glycoprotein substrate	-	0.8221	82.21%
CYP3A4 substrate	+	0.6445	64.45%
CYP2C9 substrate	-	0.8199	81.99%
CYP2D6 substrate	-	0.8056	80.56%
CYP3A4 inhibition	-	0.7726	77.26%
CYP2C9 inhibition	-	0.8374	83.74%
CYP2C19 inhibition	-	0.7717	77.17%
CYP2D6 inhibition	-	0.9638	96.38%
CYP1A2 inhibition	-	0.7611	76.11%
CYP2C8 inhibition	-	0.7605	76.05%
CYP inhibitory promiscuity	-	0.9562	95.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5758	57.58%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9684	96.84%
Skin irritation	+	0.6401	64.01%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	-	0.6798	67.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.5869	58.69%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5166	51.66%
skin sensitisation	-	0.7217	72.17%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.3853	38.53%
Estrogen receptor binding	+	0.6553	65.53%
Androgen receptor binding	+	0.7251	72.51%
Thyroid receptor binding	+	0.6200	62.00%
Glucocorticoid receptor binding	+	0.7645	76.45%
Aromatase binding	+	0.5626	56.26%
PPAR gamma	-	0.6997	69.97%
Honey bee toxicity	-	0.8884	88.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.28%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.33%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.61%	94.75%
CHEMBL2581	P07339	Cathepsin D	89.20%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.37%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.67%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.36%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.28%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	86.11%	97.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.44%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.30%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.32%	96.77%

Plants that contains it

• Spirostachys africana

Cross-Links

• PubChem: 163069727
• LOTUS: LTS0109200
• wikiData: Q105119310