Pekinenin C

Details

• Internal ID: 70741ca7-4ebd-4707-a155-4fcbc19a14a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1R,2Z,4S,6E,10E,14R)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde
• SMILES (Canonical): CC1=CCCC(=CCC(C(=CC2C(C2(C)C)CC1)C=O)O)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/C[C@@H](/C(=C/[C@@H]2[C@H](C2(C)C)CC1)/C=O)O)/C
• InChI: InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12+/t17-,18-,19+/m1/s1
• InChI Key: VPJVJMGXZXEERF-FWLBMXHZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.60
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8489	84.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5548	55.48%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6186	61.86%
P-glycoprotein inhibitior	-	0.7738	77.38%
P-glycoprotein substrate	-	0.8403	84.03%
CYP3A4 substrate	+	0.6023	60.23%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8355	83.55%
CYP3A4 inhibition	-	0.8101	81.01%
CYP2C9 inhibition	-	0.8461	84.61%
CYP2C19 inhibition	-	0.8021	80.21%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.6087	60.87%
CYP2C8 inhibition	-	0.6694	66.94%
CYP inhibitory promiscuity	-	0.9514	95.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5402	54.02%
Eye corrosion	-	0.9745	97.45%
Eye irritation	-	0.9396	93.96%
Skin irritation	+	0.7003	70.03%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4031	40.31%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.6719	67.19%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5244	52.44%
Acute Oral Toxicity (c)	III	0.4298	42.98%
Estrogen receptor binding	+	0.5628	56.28%
Androgen receptor binding	-	0.6501	65.01%
Thyroid receptor binding	+	0.6492	64.92%
Glucocorticoid receptor binding	+	0.8265	82.65%
Aromatase binding	-	0.6619	66.19%
PPAR gamma	+	0.6051	60.51%
Honey bee toxicity	-	0.8181	81.81%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9274	92.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.37%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.44%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.46%	96.61%
CHEMBL4208	P20618	Proteasome component C5	82.11%	90.00%

Plants that contains it

• Acridocarpus vivy
• Syneilesis palmata
• Uncaria donisii

Cross-Links

• PubChem: 72707210
• NPASS: NPC190371