Homo-Plakotenin

Details

• Internal ID: aa3e71d7-6b8a-470b-a0bc-9ec0c8950d9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid
• InChI: InChI=1S/C25H34O2/c1-6-19-14-21(20-11-9-8-10-12-20)25(7-2,15-18(5)24(26)27)23-17(4)13-16(3)22(19)23/h8-12,14-17,21-23H,6-7,13H2,1-5H3,(H,26,27)/b18-15+/t16-,17-,21+,22+,23-,25+/m1/s1
• InChI Key: CCCHOLIIPIWUMK-IHCILATKSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₂
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.46
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL522027
• SCHEMBL3122047
• (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-diethyl-1,3-dimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8345	83.45%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Plasma membrane	0.5457	54.57%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8819	88.19%
OATP1B3 inhibitior	+	0.8885	88.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8842	88.42%
P-glycoprotein inhibitior	-	0.4431	44.31%
P-glycoprotein substrate	-	0.6575	65.75%
CYP3A4 substrate	+	0.5561	55.61%
CYP2C9 substrate	-	0.6265	62.65%
CYP2D6 substrate	-	0.8956	89.56%
CYP3A4 inhibition	-	0.8981	89.81%
CYP2C9 inhibition	-	0.6233	62.33%
CYP2C19 inhibition	-	0.5584	55.84%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	-	0.7840	78.40%
CYP2C8 inhibition	+	0.5878	58.78%
CYP inhibitory promiscuity	+	0.6604	66.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7213	72.13%
Carcinogenicity (trinary)	Non-required	0.5040	50.40%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9618	96.18%
Skin irritation	-	0.6526	65.26%
Skin corrosion	-	0.9623	96.23%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.9110	91.10%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.7302	73.02%
skin sensitisation	+	0.5982	59.82%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6907	69.07%
Acute Oral Toxicity (c)	III	0.7087	70.87%
Estrogen receptor binding	+	0.6430	64.30%
Androgen receptor binding	+	0.7624	76.24%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	+	0.6444	64.44%
Aromatase binding	+	0.7389	73.89%
PPAR gamma	+	0.6364	63.64%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
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	96.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.32%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10474099
• LOTUS: LTS0004804
• wikiData: Q104953108