(1R,6R,10S,11R,12S,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol

Details

• Internal ID: e904403d-0c3f-4959-b3a3-46e55865f9b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,6R,10S,11R,12S,15S)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol
• InChI: InChI=1S/C20H32O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h12,15,17-19,21-22H,2,5-11H2,1,3-4H3/t12-,15+,17-,18+,19+,20+/m1/s1
• InChI Key: KKUYFJMPBSOTQV-JCIGALNYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.23
• 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	+	0.9918	99.18%
Caco-2	+	0.7602	76.02%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4892	48.92%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8396	83.96%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8680	86.80%
P-glycoprotein inhibitior	-	0.7522	75.22%
P-glycoprotein substrate	-	0.8092	80.92%
CYP3A4 substrate	+	0.6248	62.48%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7427	74.27%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.7417	74.17%
CYP2C19 inhibition	-	0.6486	64.86%
CYP2D6 inhibition	-	0.9091	90.91%
CYP1A2 inhibition	-	0.6203	62.03%
CYP2C8 inhibition	-	0.7015	70.15%
CYP inhibitory promiscuity	-	0.7792	77.92%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5396	53.96%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.7522	75.22%
Skin irritation	+	0.5605	56.05%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	-	0.8823	88.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.4463	44.63%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6791	67.91%
skin sensitisation	-	0.5352	53.52%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7110	71.10%
Acute Oral Toxicity (c)	III	0.6283	62.83%
Estrogen receptor binding	+	0.6966	69.66%
Androgen receptor binding	+	0.5819	58.19%
Thyroid receptor binding	+	0.7075	70.75%
Glucocorticoid receptor binding	+	0.6762	67.62%
Aromatase binding	-	0.5870	58.70%
PPAR gamma	-	0.7284	72.84%
Honey bee toxicity	-	0.9008	90.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	96.81%	97.25%
CHEMBL325	Q13547	Histone deacetylase 1	90.92%	95.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.98%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.45%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.54%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	83.22%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.87%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.82%	95.56%
CHEMBL206	P03372	Estrogen receptor alpha	81.67%	97.64%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.63%	86.00%
CHEMBL237	P41145	Kappa opioid receptor	81.31%	98.10%
CHEMBL2581	P07339	Cathepsin D	80.91%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162919085
• LOTUS: LTS0012500
• wikiData: Q105142400