4,8,12,15,15-Pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol

Details

• Internal ID: 597d4c91-c6ef-401a-8c48-8b4cf2222e2e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol
• SMILES (Canonical): CC1=CCCC(=CCC2CCC(C(C2(C)C)CC1)(C)O)C
• SMILES (Isomeric): CC1=CCCC(=CCC2CCC(C(C2(C)C)CC1)(C)O)C
• InChI: InChI=1S/C20H34O/c1-15-7-6-8-16(2)10-12-18-19(3,4)17(11-9-15)13-14-20(18,5)21/h8-9,17-18,21H,6-7,10-14H2,1-5H3
• InChI Key: CQWSCMMFUZYKBO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O
• Molecular Weight: 290.50 g/mol
• Exact Mass: 290.260965704 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.65
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.9060	90.60%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5108	51.08%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9636	96.36%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5483	54.83%
P-glycoprotein inhibitior	-	0.8694	86.94%
P-glycoprotein substrate	-	0.8701	87.01%
CYP3A4 substrate	+	0.5545	55.45%
CYP2C9 substrate	-	0.7552	75.52%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.8291	82.91%
CYP2C9 inhibition	-	0.7197	71.97%
CYP2C19 inhibition	-	0.7036	70.36%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.7714	77.14%
CYP2C8 inhibition	-	0.7289	72.89%
CYP inhibitory promiscuity	-	0.8822	88.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5824	58.24%
Eye corrosion	-	0.9571	95.71%
Eye irritation	-	0.8976	89.76%
Skin irritation	+	0.7888	78.88%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.8170	81.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6491	64.91%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6495	64.95%
skin sensitisation	+	0.7913	79.13%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6486	64.86%
Acute Oral Toxicity (c)	III	0.8324	83.24%
Estrogen receptor binding	+	0.5606	56.06%
Androgen receptor binding	-	0.7231	72.31%
Thyroid receptor binding	+	0.6532	65.32%
Glucocorticoid receptor binding	+	0.6460	64.60%
Aromatase binding	-	0.5127	51.27%
PPAR gamma	+	0.6243	62.43%
Honey bee toxicity	-	0.9241	92.41%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9488	94.88%

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	96.18%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.12%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.90%	97.09%

Plants that contains it

• Bursera suntui
• Jackiella javanica
• Plicanthus hirtellus
• Sciadopitys verticillata

Cross-Links

• PubChem: 620816
• LOTUS: LTS0052001
• wikiData: Q104968321