Thujopsadiene

Details

• Internal ID: b5528deb-1132-4a3d-b5d4-36d1e0605f99
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa[j]naphthalene
• SMILES (Canonical): CC1=CCC2(CC=CC(C23C1C3)(C)C)C
• SMILES (Isomeric): CC1=CCC2(CC=CC(C23C1C3)(C)C)C
• InChI: InChI=1S/C15H22/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h5-7,12H,8-10H2,1-4H3
• InChI Key: HIRCZOSUMSSTDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂
• Molecular Weight: 202.33 g/mol
• Exact Mass: 202.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• HIRCZOSUMSSTDU-UHFFFAOYSA-N
• Q67880107

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7915	79.15%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7140	71.40%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8377	83.77%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.8475	84.75%
CYP3A4 substrate	-	0.5253	52.53%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7566	75.66%
CYP3A4 inhibition	-	0.7819	78.19%
CYP2C9 inhibition	-	0.6751	67.51%
CYP2C19 inhibition	-	0.5701	57.01%
CYP2D6 inhibition	-	0.8945	89.45%
CYP1A2 inhibition	-	0.7718	77.18%
CYP2C8 inhibition	-	0.9122	91.22%
CYP inhibitory promiscuity	-	0.5577	55.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.4905	49.05%
Eye corrosion	-	0.9432	94.32%
Eye irritation	+	0.7552	75.52%
Skin irritation	+	0.5442	54.42%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4891	48.91%
Micronuclear	-	0.9126	91.26%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.7522	75.22%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5652	56.52%
Acute Oral Toxicity (c)	III	0.7875	78.75%
Estrogen receptor binding	-	0.8694	86.94%
Androgen receptor binding	-	0.5446	54.46%
Thyroid receptor binding	-	0.7848	78.48%
Glucocorticoid receptor binding	-	0.8600	86.00%
Aromatase binding	-	0.6973	69.73%
PPAR gamma	-	0.6420	64.20%
Honey bee toxicity	-	0.8932	89.32%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	91.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL240	Q12809	HERG	85.00%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.78%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	83.49%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.08%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.97%	93.04%
CHEMBL1871	P10275	Androgen Receptor	81.60%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%

Plants that contains it

• Achillea millefolium
• Artemisia argyi
• Artemisia capillaris
• Artemisia carvifolia
• Artemisia scoparia
• Chrysanthemum indicum
• Chrysanthemum lavandulifolium
• Cupressus bakeri
• Platycladus orientalis
• Widdringtonia whytei
• Zea mays

Cross-Links

• PubChem: 6428961
• NPASS: NPC204838
• LOTUS: LTS0267234
• wikiData: Q67880107