Cupressene

Details

• Internal ID: 2c163361-a999-4adb-b309-d0226cab8953
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,10a-octahydrophenanthrene
• SMILES (Canonical): CC(C)C1=CC2C=CC3C(CCCC3(C2CC1)C)(C)C
• SMILES (Isomeric): CC(C)C1=CC2C=CC3C(CCCC3(C2CC1)C)(C)C
• InChI: InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,10,13-14,16-18H,6-7,9,11-12H2,1-5H3
• InChI Key: VVFXXDIPJNSMPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.00
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Abieta-6,13-diene #
• VVFXXDIPJNSMPW-UHFFFAOYSA-N
• Podocarpa-6,13-diene, 13-isopropyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.8763	87.63%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6591	65.91%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8646	86.46%
OATP1B3 inhibitior	+	0.9060	90.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6193	61.93%
P-glycoprotein inhibitior	-	0.8046	80.46%
P-glycoprotein substrate	-	0.8594	85.94%
CYP3A4 substrate	+	0.5638	56.38%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7460	74.60%
CYP3A4 inhibition	-	0.8496	84.96%
CYP2C9 inhibition	-	0.7310	73.10%
CYP2C19 inhibition	-	0.5883	58.83%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.8599	85.99%
CYP2C8 inhibition	-	0.7561	75.61%
CYP inhibitory promiscuity	-	0.6021	60.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.4653	46.53%
Eye corrosion	-	0.9347	93.47%
Eye irritation	-	0.9342	93.42%
Skin irritation	-	0.5967	59.67%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4562	45.62%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5959	59.59%
skin sensitisation	+	0.8700	87.00%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8132	81.32%
Acute Oral Toxicity (c)	III	0.7313	73.13%
Estrogen receptor binding	+	0.6415	64.15%
Androgen receptor binding	-	0.6000	60.00%
Thyroid receptor binding	+	0.7242	72.42%
Glucocorticoid receptor binding	+	0.5585	55.85%
Aromatase binding	-	0.5539	55.39%
PPAR gamma	+	0.5908	59.08%
Honey bee toxicity	-	0.8243	82.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.31%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.00%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.49%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.34%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.57%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.33%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.73%	91.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.18%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.16%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.06%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.83%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.34%	93.99%

Plants that contains it

• Chamaecyparis pisifera

Cross-Links

• PubChem: 623311
• NPASS: NPC422