2,16-Dihydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione

Details

• Internal ID: a9660e48-7a38-4e45-ad72-e8e2bd6d4a11
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 2,16-dihydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
• SMILES (Canonical): CC1C2CCC3C4(CCC(=O)C(C4CC(C3(C2O)C1=O)O)(C)C)C
• SMILES (Isomeric): CC1C2CCC3C4(CCC(=O)C(C4CC(C3(C2O)C1=O)O)(C)C)C
• InChI: InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h10-13,15,17,22,24H,5-9H2,1-4H3
• InChI Key: PJBYEAHTNJECTC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 4
• 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	+	0.9791	97.91%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6972	69.72%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	-	0.7566	75.66%
P-glycoprotein inhibitior	-	0.7098	70.98%
P-glycoprotein substrate	-	0.8160	81.60%
CYP3A4 substrate	+	0.6166	61.66%
CYP2C9 substrate	+	0.5319	53.19%
CYP2D6 substrate	-	0.7643	76.43%
CYP3A4 inhibition	-	0.8074	80.74%
CYP2C9 inhibition	-	0.7241	72.41%
CYP2C19 inhibition	-	0.8844	88.44%
CYP2D6 inhibition	-	0.9639	96.39%
CYP1A2 inhibition	-	0.7968	79.68%
CYP2C8 inhibition	-	0.7896	78.96%
CYP inhibitory promiscuity	-	0.9669	96.69%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6936	69.36%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9362	93.62%
Skin irritation	+	0.5728	57.28%
Skin corrosion	-	0.9083	90.83%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8077	80.77%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7923	79.23%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7746	77.46%
Acute Oral Toxicity (c)	II	0.3621	36.21%
Estrogen receptor binding	+	0.8197	81.97%
Androgen receptor binding	+	0.6128	61.28%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	+	0.6624	66.24%
Aromatase binding	-	0.5193	51.93%
PPAR gamma	+	0.5826	58.26%
Honey bee toxicity	-	0.7850	78.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6253	62.53%
Fish aquatic toxicity	+	0.9819	98.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	94.45%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.51%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.78%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.11%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.29%	82.69%

Plants that contains it

• Isodon japonicus

Cross-Links

• PubChem: 13919293
• LOTUS: LTS0052533
• wikiData: Q105209869