5,5,9,14-Tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14,16-triol

Details

• Internal ID: 2dacee22-8af9-43ca-9aed-4cf5cc5787b0
• 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-6,14,16-triol
• SMILES (Canonical): CC1(C2CCC34CC(C(C3O)CCC4C2(CCC1O)C)(C)O)C
• SMILES (Isomeric): CC1(C2CCC34CC(C(C3O)CCC4C2(CCC1O)C)(C)O)C
• InChI: InChI=1S/C20H34O3/c1-17(2)13-7-10-20-11-19(4,23)12(16(20)22)5-6-14(20)18(13,3)9-8-15(17)21/h12-16,21-23H,5-11H2,1-4H3
• InChI Key: XXSMGGGGKLPHBP-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: 3.20
• Atomic LogP (AlogP): 3.11
• 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	+	0.9893	98.93%
Caco-2	+	0.5492	54.92%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5246	52.46%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9495	94.95%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6563	65.63%
P-glycoprotein inhibitior	-	0.8746	87.46%
P-glycoprotein substrate	-	0.9169	91.69%
CYP3A4 substrate	+	0.6334	63.34%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.7341	73.41%
CYP3A4 inhibition	-	0.9166	91.66%
CYP2C9 inhibition	-	0.6535	65.35%
CYP2C19 inhibition	-	0.8102	81.02%
CYP2D6 inhibition	-	0.9605	96.05%
CYP1A2 inhibition	-	0.6442	64.42%
CYP2C8 inhibition	-	0.8492	84.92%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6294	62.94%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.8742	87.42%
Skin irritation	+	0.5434	54.34%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6293	62.93%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7675	76.75%
skin sensitisation	-	0.7039	70.39%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7872	78.72%
Acute Oral Toxicity (c)	I	0.3444	34.44%
Estrogen receptor binding	+	0.8629	86.29%
Androgen receptor binding	+	0.6334	63.34%
Thyroid receptor binding	+	0.6958	69.58%
Glucocorticoid receptor binding	+	0.8190	81.90%
Aromatase binding	+	0.7320	73.20%
PPAR gamma	-	0.6390	63.90%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9564	95.64%

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	92.65%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.57%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.20%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	90.25%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.14%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.13%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.11%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.52%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.49%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.27%	96.38%

Plants that contains it

• Isodon excisoides

Cross-Links

• PubChem: 163020509
• LOTUS: LTS0169188
• wikiData: Q105344183