(1R,5E,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol

Details

• Internal ID: 5d4e0e66-4951-43f8-a4b5-886b13250174
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,5E,9S)-9-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol
• InChI: InChI=1S/C20H32O2/c1-15-8-6-9-17(3)19(21)14-18(12-11-15)16(2)10-7-13-20(4,5)22/h7-8,10,13,18-19,21-22H,3,6,9,11-12,14H2,1-2,4-5H3/b13-7+,15-8+,16-10+/t18-,19+/m0/s1
• InChI Key: BONUHTOMAPQCIR-NGOVDTHNSA-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: 3.80
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8064	80.64%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5379	53.79%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8391	83.91%
P-glycoprotein inhibitior	-	0.8381	83.81%
P-glycoprotein substrate	-	0.7672	76.72%
CYP3A4 substrate	+	0.5673	56.73%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.7866	78.66%
CYP3A4 inhibition	-	0.7787	77.87%
CYP2C9 inhibition	-	0.8457	84.57%
CYP2C19 inhibition	-	0.7358	73.58%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.7218	72.18%
CYP2C8 inhibition	+	0.4738	47.38%
CYP inhibitory promiscuity	-	0.8296	82.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.6340	63.40%
Eye corrosion	-	0.9624	96.24%
Eye irritation	-	0.9453	94.53%
Skin irritation	+	0.5838	58.38%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4166	41.66%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5940	59.40%
skin sensitisation	+	0.6925	69.25%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5230	52.30%
Acute Oral Toxicity (c)	III	0.7825	78.25%
Estrogen receptor binding	+	0.5911	59.11%
Androgen receptor binding	-	0.7595	75.95%
Thyroid receptor binding	+	0.6681	66.81%
Glucocorticoid receptor binding	+	0.7829	78.29%
Aromatase binding	+	0.5518	55.18%
PPAR gamma	+	0.6506	65.06%
Honey bee toxicity	-	0.8474	84.74%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9723	97.23%

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	96.45%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	93.86%	83.82%
CHEMBL1977	P11473	Vitamin D receptor	92.05%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.58%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.16%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.71%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.73%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.20%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.75%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	81.41%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.00%	92.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.14%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60200859
• LOTUS: LTS0027795
• wikiData: Q104939333