5,5,9-Trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,11,12,15,16-pentol

Details

• Internal ID: 9e6c94c4-80ee-47ed-b676-fa296fa99f32
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,11,12,15,16-pentol
• SMILES (Canonical): CC1(CCCC2(C1CC(C34C2C(C(C(C3O)C(=C)C4O)O)O)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC(C34C2C(C(C(C3O)C(=C)C4O)O)O)O)C)C
• InChI: InChI=1S/C20H32O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-17,21-25H,1,5-8H2,2-4H3
• InChI Key: JJDKRSDEANKJHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.83
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	-	0.8095	80.95%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5410	54.10%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.8895	88.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9461	94.61%
P-glycoprotein inhibitior	-	0.8584	85.84%
P-glycoprotein substrate	-	0.7642	76.42%
CYP3A4 substrate	+	0.5952	59.52%
CYP2C9 substrate	-	0.6060	60.60%
CYP2D6 substrate	-	0.7410	74.10%
CYP3A4 inhibition	-	0.8830	88.30%
CYP2C9 inhibition	-	0.7655	76.55%
CYP2C19 inhibition	-	0.7598	75.98%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.7761	77.61%
CYP2C8 inhibition	-	0.7457	74.57%
CYP inhibitory promiscuity	-	0.8990	89.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6483	64.83%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8883	88.83%
Skin irritation	+	0.5461	54.61%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5569	55.69%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7043	70.43%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.6018	60.18%
Acute Oral Toxicity (c)	I	0.6709	67.09%
Estrogen receptor binding	+	0.6907	69.07%
Androgen receptor binding	+	0.5728	57.28%
Thyroid receptor binding	+	0.6661	66.61%
Glucocorticoid receptor binding	+	0.5756	57.56%
Aromatase binding	+	0.7092	70.92%
PPAR gamma	-	0.5336	53.36%
Honey bee toxicity	-	0.8341	83.41%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9921	99.21%

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	95.64%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	93.82%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.51%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.18%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.39%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.86%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.41%	86.00%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	83.12%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL1871	P10275	Androgen Receptor	81.40%	96.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.37%	96.38%

Plants that contains it

• Isodon phyllostachys

Cross-Links

• PubChem: 73236012
• LOTUS: LTS0252013
• wikiData: Q105129580