(1S,4S,6S,7S,9S,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,14-triol

Details

• Internal ID: 9c0a57a9-ee9f-42f5-b96e-3a0cab1915ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,6S,7S,9S,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,14-triol
• InChI: InChI=1S/C20H34O3/c1-17(2)14-7-8-20-9-12(19(4,23)11-20)5-6-15(20)18(14,3)10-13(21)16(17)22/h12-16,21-23H,5-11H2,1-4H3/t12-,13+,14-,15+,16-,18-,19-,20+/m1/s1
• InChI Key: GLYCFUXCSVKFRB-CSMKTOTHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.5122	51.22%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6325	63.25%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8734	87.34%
P-glycoprotein inhibitior	-	0.8942	89.42%
P-glycoprotein substrate	-	0.7773	77.73%
CYP3A4 substrate	+	0.6173	61.73%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	-	0.7537	75.37%
CYP3A4 inhibition	-	0.9008	90.08%
CYP2C9 inhibition	-	0.8019	80.19%
CYP2C19 inhibition	-	0.7647	76.47%
CYP2D6 inhibition	-	0.9669	96.69%
CYP1A2 inhibition	-	0.7207	72.07%
CYP2C8 inhibition	-	0.8249	82.49%
CYP inhibitory promiscuity	-	0.9537	95.37%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6557	65.57%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8223	82.23%
Skin irritation	+	0.5486	54.86%
Skin corrosion	-	0.9155	91.55%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5660	56.60%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7184	71.84%
skin sensitisation	-	0.6591	65.91%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6077	60.77%
Acute Oral Toxicity (c)	III	0.5952	59.52%
Estrogen receptor binding	+	0.8313	83.13%
Androgen receptor binding	-	0.5106	51.06%
Thyroid receptor binding	+	0.6451	64.51%
Glucocorticoid receptor binding	+	0.7779	77.79%
Aromatase binding	+	0.6962	69.62%
PPAR gamma	-	0.6166	61.66%
Honey bee toxicity	-	0.8714	87.14%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9635	96.35%

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	93.58%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.07%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.87%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.98%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.14%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.32%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.62%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	80.03%	95.38%

Plants that contains it

• Cordiera macrophylla

Cross-Links

• PubChem: 101443867
• LOTUS: LTS0210223
• wikiData: Q105011435