5,5,9-Trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,6-diol

Details

• Internal ID: fd55a8bd-9b4d-4cee-9745-ff75af25d551
• 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-3,6-diol
• SMILES (Canonical): CC1(C(CCC2(C1C(CC34C2CCC(C3)C(=C)C4)O)C)O)C
• SMILES (Isomeric): CC1(C(CCC2(C1C(CC34C2CCC(C3)C(=C)C4)O)C)O)C
• InChI: InChI=1S/C20H32O2/c1-12-9-20-10-13(12)5-6-15(20)19(4)8-7-16(22)18(2,3)17(19)14(21)11-20/h13-17,21-22H,1,5-11H2,2-4H3
• InChI Key: DZBMNLCSVGAVEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 2
• 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	+	0.9965	99.65%
Caco-2	+	0.6123	61.23%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4627	46.27%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.7897	78.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7287	72.87%
P-glycoprotein inhibitior	-	0.8615	86.15%
P-glycoprotein substrate	-	0.7143	71.43%
CYP3A4 substrate	+	0.6338	63.38%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.8475	84.75%
CYP2C9 inhibition	-	0.8465	84.65%
CYP2C19 inhibition	-	0.7527	75.27%
CYP2D6 inhibition	-	0.9407	94.07%
CYP1A2 inhibition	-	0.7765	77.65%
CYP2C8 inhibition	-	0.8285	82.85%
CYP inhibitory promiscuity	-	0.7276	72.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5804	58.04%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.7315	73.15%
Skin irritation	+	0.5403	54.03%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5932	59.32%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.5139	51.39%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.5734	57.34%
Acute Oral Toxicity (c)	III	0.5678	56.78%
Estrogen receptor binding	+	0.8139	81.39%
Androgen receptor binding	+	0.5490	54.90%
Thyroid receptor binding	+	0.6592	65.92%
Glucocorticoid receptor binding	+	0.8642	86.42%
Aromatase binding	+	0.6938	69.38%
PPAR gamma	-	0.6926	69.26%
Honey bee toxicity	-	0.8429	84.29%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.57%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.54%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.98%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	87.55%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.64%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.85%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.73%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.29%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.15%	96.77%
CHEMBL259	P32245	Melanocortin receptor 4	82.00%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.98%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%

Plants that contains it

• Suregada glomerulata

Cross-Links

• PubChem: 74318586
• LOTUS: LTS0014797
• wikiData: Q104991711