Pulcherrin E

Details

• Internal ID: 1c7f09f4-7876-4167-825d-314348e4d305
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] acetate
• SMILES (Canonical): CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2OC(=O)C)O)O)(C)C)C
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2OC(=O)C)O)O)(C)C)C
• InChI: InChI=1S/C22H32O5/c1-12-14-7-10-26-16(14)11-15-17(12)18(27-13(2)23)19(24)22(25)20(3,4)8-6-9-21(15,22)5/h7,10,12,15,17-19,24-25H,6,8-9,11H2,1-5H3/t12-,15-,17-,18+,19+,21+,22+/m0/s1
• InChI Key: ACCJIJJOPXNXTB-YGMBCQGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₅
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.22497412 g/mol
• Topological Polar Surface Area (TPSA): 79.90 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	+	0.5068	50.68%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8034	80.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8103	81.03%
OATP1B3 inhibitior	+	0.8376	83.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7321	73.21%
BSEP inhibitior	-	0.6205	62.05%
P-glycoprotein inhibitior	-	0.6601	66.01%
P-glycoprotein substrate	-	0.7297	72.97%
CYP3A4 substrate	+	0.6954	69.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8231	82.31%
CYP3A4 inhibition	-	0.6845	68.45%
CYP2C9 inhibition	-	0.7139	71.39%
CYP2C19 inhibition	-	0.6045	60.45%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	+	0.6305	63.05%
CYP2C8 inhibition	-	0.6223	62.23%
CYP inhibitory promiscuity	-	0.9104	91.04%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5951	59.51%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9649	96.49%
Skin irritation	-	0.6248	62.48%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6595	65.95%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8758	87.58%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8224	82.24%
Acute Oral Toxicity (c)	III	0.4233	42.33%
Estrogen receptor binding	+	0.8118	81.18%
Androgen receptor binding	+	0.6904	69.04%
Thyroid receptor binding	+	0.6657	66.57%
Glucocorticoid receptor binding	+	0.8034	80.34%
Aromatase binding	+	0.6973	69.73%
PPAR gamma	+	0.5476	54.76%
Honey bee toxicity	-	0.7929	79.29%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9953	99.53%

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	97.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.94%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.27%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.83%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.71%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.12%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.14%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.74%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	83.28%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	81.85%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.60%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.33%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.17%	100.00%

Plants that contains it

• Aeschynanthus pulcher
• Betula papyrifera
• Boronia alata
• Caesalpinia pulcherrima
• Cinnamomum philippinense
• Coronilla cretica
• Cryptochilus siamensis
• Cyperus capitatus
• Delphinium tricorne
• Ephedra altissima
• Erica cinerea
• Gymnosporia emarginata
• Haemanthus albiflos
• Helleborus viridis
• Hordeum bulbosum
• Iris sibirica
• Isolona pilosa
• Jatropha gossypiifolia
• Lepidaploa aurea
• Litsea nitida
• Lobelia langeana
• Magnolia henryi
• Micromelum minutum
• Peltophorum dubium
• Prunus pseudocerasus
• Salvia miniata
• Sibiraea angustata
• Tamarix dioica
• Tripterygium wilfordii
• Valeriana officinalis
• Xanthium spinosum subsp. spinosum

Cross-Links

• PubChem: 54597503
• NPASS: NPC33406
• LOTUS: LTS0220523
• wikiData: Q104909016