(1R,4R,5S,9R,10S,12S,13R,14R)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5,13-dicarboxylic acid

Details

• Internal ID: 657eaec5-1db9-47e4-81e0-39748492cf02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1R,4R,5S,9R,10S,12S,13R,14R)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5,13-dicarboxylic acid
• InChI: InChI=1S/C20H28O4/c1-17-5-3-6-18(2,15(21)22)13(17)4-7-19-9-12-11(8-14(17)19)20(12,10-19)16(23)24/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12+,13+,14+,17-,18-,19+,20+/m0/s1
• InChI Key: IZVVICZFHFZOPG-UBXDGYJRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	+	0.5865	58.65%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6878	68.78%
OATP2B1 inhibitior	-	0.8649	86.49%
OATP1B1 inhibitior	+	0.8730	87.30%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	-	0.5359	53.59%
P-glycoprotein inhibitior	-	0.7045	70.45%
P-glycoprotein substrate	-	0.8066	80.66%
CYP3A4 substrate	+	0.6298	62.98%
CYP2C9 substrate	-	0.5708	57.08%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	-	0.9192	91.92%
CYP2C9 inhibition	-	0.8743	87.43%
CYP2C19 inhibition	-	0.9204	92.04%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.6598	65.98%
CYP2C8 inhibition	-	0.7625	76.25%
CYP inhibitory promiscuity	-	0.9672	96.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6606	66.06%
Eye corrosion	-	0.9672	96.72%
Eye irritation	-	0.8756	87.56%
Skin irritation	-	0.7491	74.91%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5966	59.66%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.6477	64.77%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5855	58.55%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5926	59.26%
Acute Oral Toxicity (c)	III	0.6589	65.89%
Estrogen receptor binding	+	0.8659	86.59%
Androgen receptor binding	+	0.6498	64.98%
Thyroid receptor binding	+	0.7312	73.12%
Glucocorticoid receptor binding	+	0.8809	88.09%
Aromatase binding	+	0.7890	78.90%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8770	87.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.22%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.07%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.01%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.83%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.04%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL238	Q01959	Dopamine transporter	84.00%	95.88%
CHEMBL340	P08684	Cytochrome P450 3A4	83.81%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.70%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.35%	100.00%

Plants that contains it

• Mallotus nudiflorus

Cross-Links

• PubChem: 163023337
• LOTUS: LTS0194081
• wikiData: Q105123537