5,5,9,14-Tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,10,14-triol

Details

• Internal ID: 22c60a4f-e407-4212-8510-183b3a412cd5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,10,14-triol
• SMILES (Canonical): CC1(C2CCC34CC(CCC3(C2(CCC1O)C)O)C(C4)(C)O)C
• SMILES (Isomeric): CC1(C2CCC34CC(CCC3(C2(CCC1O)C)O)C(C4)(C)O)C
• InChI: InChI=1S/C20H34O3/c1-16(2)14-6-9-19-11-13(18(4,22)12-19)5-10-20(19,23)17(14,3)8-7-15(16)21/h13-15,21-23H,5-12H2,1-4H3
• InChI Key: OCUPFQFFVVEGAS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.6397	63.97%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5918	59.18%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7386	73.86%
P-glycoprotein inhibitior	-	0.9029	90.29%
P-glycoprotein substrate	-	0.8672	86.72%
CYP3A4 substrate	+	0.6347	63.47%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.7341	73.41%
CYP3A4 inhibition	-	0.9095	90.95%
CYP2C9 inhibition	-	0.8049	80.49%
CYP2C19 inhibition	-	0.8912	89.12%
CYP2D6 inhibition	-	0.9690	96.90%
CYP1A2 inhibition	-	0.6872	68.72%
CYP2C8 inhibition	-	0.8608	86.08%
CYP inhibitory promiscuity	-	0.9162	91.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6522	65.22%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.7777	77.77%
Skin irritation	+	0.5752	57.52%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6137	61.37%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6716	67.16%
skin sensitisation	-	0.6214	62.14%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7795	77.95%
Acute Oral Toxicity (c)	III	0.6272	62.72%
Estrogen receptor binding	+	0.8786	87.86%
Androgen receptor binding	+	0.6499	64.99%
Thyroid receptor binding	+	0.6838	68.38%
Glucocorticoid receptor binding	+	0.7829	78.29%
Aromatase binding	+	0.7318	73.18%
PPAR gamma	-	0.6327	63.27%
Honey bee toxicity	-	0.8499	84.99%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9693	96.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.98%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.29%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.14%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.39%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	85.79%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.57%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.82%	97.09%

Plants that contains it

• Smallanthus macvaughii

Cross-Links

• PubChem: 14413473
• LOTUS: LTS0147997
• wikiData: Q105189590