15-Hydroxy-9-methyl-14-methylidene-7-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Details

• Internal ID: a16e32e9-c2eb-460b-a21b-1437cc2aa5fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 15-hydroxy-9-methyl-14-methylidene-7-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C19H26O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11,13-16,21H,1,3-9H2,2H3,(H,22,23)
• InChI Key: HVRVTAYCDRHBBW-UHFFFAOYSA-N
• Popularity: 0 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: 1.80
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 3
• 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	+	0.9855	98.55%
Caco-2	+	0.5155	51.55%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8311	83.11%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	-	0.2211	22.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5069	50.69%
BSEP inhibitior	-	0.8301	83.01%
P-glycoprotein inhibitior	-	0.8331	83.31%
P-glycoprotein substrate	-	0.7959	79.59%
CYP3A4 substrate	+	0.6577	65.77%
CYP2C9 substrate	-	0.8299	82.99%
CYP2D6 substrate	-	0.8471	84.71%
CYP3A4 inhibition	-	0.8907	89.07%
CYP2C9 inhibition	-	0.9335	93.35%
CYP2C19 inhibition	-	0.9380	93.80%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.7046	70.46%
CYP2C8 inhibition	-	0.5881	58.81%
CYP inhibitory promiscuity	-	0.9551	95.51%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5824	58.24%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.7553	75.53%
Skin irritation	+	0.5876	58.76%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.8528	85.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5319	53.19%
skin sensitisation	-	0.6810	68.10%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5873	58.73%
Acute Oral Toxicity (c)	III	0.5808	58.08%
Estrogen receptor binding	+	0.8529	85.29%
Androgen receptor binding	+	0.6533	65.33%
Thyroid receptor binding	-	0.5061	50.61%
Glucocorticoid receptor binding	+	0.7512	75.12%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5524	55.24%
Honey bee toxicity	-	0.8547	85.47%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
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
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.34%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.17%	96.38%
CHEMBL1902	P62942	FK506-binding protein 1A	89.42%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.22%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.04%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.86%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.55%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.74%	91.11%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.14%	95.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.84%	85.14%

Plants that contains it

• Drymaria arenarioides

Cross-Links

• PubChem: 13945000
• LOTUS: LTS0235545
• wikiData: Q105034401