(1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione

Details

• Internal ID: 56512657-d7a0-4ac0-8b04-5cbded2132ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Elisapterane, elisabane, cumbiane or colombiane diterpenoids
• IUPAC Name: (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione
• InChI: InChI=1S/C19H26O4/c1-9(2)13-12-8-7-11-6-5-10(3)14-15(20)19(13,23)17(4,22)16(21)18(11,12)14/h10-14,22-23H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-,17-,18+,19+/m0/s1
• InChI Key: JHQJRQXNRVJUFL-DIUVHZLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	+	0.5472	54.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7054	70.54%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9077	90.77%
OATP1B3 inhibitior	+	0.8910	89.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5771	57.71%
BSEP inhibitior	-	0.9538	95.38%
P-glycoprotein inhibitior	-	0.8642	86.42%
P-glycoprotein substrate	-	0.6870	68.70%
CYP3A4 substrate	+	0.6235	62.35%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8213	82.13%
CYP3A4 inhibition	-	0.8602	86.02%
CYP2C9 inhibition	-	0.8182	81.82%
CYP2C19 inhibition	-	0.8841	88.41%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.6092	60.92%
CYP2C8 inhibition	-	0.7861	78.61%
CYP inhibitory promiscuity	-	0.9195	91.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5702	57.02%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8115	81.15%
Skin irritation	+	0.6432	64.32%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5778	57.78%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.6886	68.86%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6476	64.76%
Acute Oral Toxicity (c)	III	0.3743	37.43%
Estrogen receptor binding	+	0.7360	73.60%
Androgen receptor binding	+	0.7539	75.39%
Thyroid receptor binding	+	0.6629	66.29%
Glucocorticoid receptor binding	+	0.7191	71.91%
Aromatase binding	-	0.5271	52.71%
PPAR gamma	-	0.6999	69.99%
Honey bee toxicity	-	0.7462	74.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	93.95%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.49%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.72%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	85.49%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.97%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.33%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.63%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102376683
• LOTUS: LTS0262929
• wikiData: Q105128163