2,5,8,9,15,19,19-Heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-6-ene-8,18-diol

Details

• Internal ID: 6690a811-a3a8-4661-bfb3-0801eabb8dbc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2,5,8,9,15,19,19-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-6-ene-8,18-diol
• InChI: InChI=1S/C30H48O2/c1-19-23-20-8-12-30-18-29(30,13-9-21-24(2,3)22(31)10-11-27(21,30)6)26(20,5)16-14-25(23,4)15-17-28(19,7)32/h15,17,19-23,31-32H,8-14,16,18H2,1-7H3
• InChI Key: AMQBTDIMCBUNRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	-	0.5335	53.35%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5633	56.33%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8245	82.45%
P-glycoprotein inhibitior	-	0.7307	73.07%
P-glycoprotein substrate	-	0.7429	74.29%
CYP3A4 substrate	+	0.6687	66.87%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7570	75.70%
CYP3A4 inhibition	-	0.8314	83.14%
CYP2C9 inhibition	-	0.7807	78.07%
CYP2C19 inhibition	-	0.6383	63.83%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	+	0.5324	53.24%
CYP2C8 inhibition	+	0.5227	52.27%
CYP inhibitory promiscuity	-	0.8429	84.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6341	63.41%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.9391	93.91%
Skin irritation	+	0.4941	49.41%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6748	67.48%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6084	60.84%
skin sensitisation	+	0.5430	54.30%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7643	76.43%
Acute Oral Toxicity (c)	III	0.7836	78.36%
Estrogen receptor binding	+	0.8631	86.31%
Androgen receptor binding	+	0.7561	75.61%
Thyroid receptor binding	+	0.7268	72.68%
Glucocorticoid receptor binding	+	0.7656	76.56%
Aromatase binding	+	0.7539	75.39%
PPAR gamma	+	0.5989	59.89%
Honey bee toxicity	-	0.7961	79.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9788	97.88%

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	96.13%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.37%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.20%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.00%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.81%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.19%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.16%	89.05%
CHEMBL4040	P28482	MAP kinase ERK2	87.56%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.73%	91.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.44%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.44%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.90%	95.89%

Plants that contains it

• Ficus cordata

Cross-Links

• PubChem: 74425940
• LOTUS: LTS0031515
• wikiData: Q104914856