4-(Hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol

Details

• Internal ID: d60968ad-47f1-417c-a9ee-496891f54643
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol
• SMILES (Canonical): CC1=CCCC(=CCC2CCC(C(C2(C)C)CC1)(C)O)CO
• SMILES (Isomeric): CC1=CCCC(=CCC2CCC(C(C2(C)C)CC1)(C)O)CO
• InChI: InChI=1S/C20H34O2/c1-15-6-5-7-16(14-21)9-10-17-12-13-20(4,22)18(11-8-15)19(17,2)3/h6,9,17-18,21-22H,5,7-8,10-14H2,1-4H3
• InChI Key: IUPASQALDUKIAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8430	84.30%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4964	49.64%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9390	93.90%
OATP1B3 inhibitior	+	0.9651	96.51%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7385	73.85%
BSEP inhibitior	-	0.5290	52.90%
P-glycoprotein inhibitior	-	0.9114	91.14%
P-glycoprotein substrate	-	0.7700	77.00%
CYP3A4 substrate	+	0.5825	58.25%
CYP2C9 substrate	-	0.7632	76.32%
CYP2D6 substrate	-	0.8085	80.85%
CYP3A4 inhibition	-	0.6914	69.14%
CYP2C9 inhibition	-	0.8228	82.28%
CYP2C19 inhibition	-	0.8398	83.98%
CYP2D6 inhibition	-	0.9140	91.40%
CYP1A2 inhibition	-	0.7890	78.90%
CYP2C8 inhibition	-	0.6477	64.77%
CYP inhibitory promiscuity	-	0.7959	79.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.9258	92.58%
Skin irritation	-	0.6813	68.13%
Skin corrosion	-	0.9753	97.53%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5280	52.80%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6601	66.01%
skin sensitisation	+	0.6000	60.00%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7319	73.19%
Acute Oral Toxicity (c)	III	0.8517	85.17%
Estrogen receptor binding	+	0.5986	59.86%
Androgen receptor binding	-	0.7019	70.19%
Thyroid receptor binding	+	0.6952	69.52%
Glucocorticoid receptor binding	+	0.7652	76.52%
Aromatase binding	+	0.6129	61.29%
PPAR gamma	+	0.5629	56.29%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8807	88.07%

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	97.86%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.53%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.23%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.39%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.97%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.17%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.02%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.94%	90.00%

Plants that contains it

• Bursera suntui

Cross-Links

• PubChem: 73981755
• LOTUS: LTS0173875
• wikiData: Q105120743