Pulcherrin F

Details

• Internal ID: 696cc7ad-2d06-44a9-b012-293cbb375fbc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
• SMILES (Canonical): CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2O)OC(=O)C)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]2O)OC(=O)C)O)(C)C)C
• InChI: InChI=1S/C22H32O5/c1-12-14-7-10-26-16(14)11-15-17(12)18(24)19(27-13(2)23)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: DVJYNSFOWSNODP-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	+	0.9632	96.32%
Caco-2	+	0.6549	65.49%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7587	75.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8762	87.62%
OATP1B3 inhibitior	+	0.8492	84.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	-	0.7078	70.78%
P-glycoprotein inhibitior	-	0.6535	65.35%
P-glycoprotein substrate	-	0.7344	73.44%
CYP3A4 substrate	+	0.6865	68.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8141	81.41%
CYP3A4 inhibition	-	0.6090	60.90%
CYP2C9 inhibition	-	0.6503	65.03%
CYP2C19 inhibition	-	0.6649	66.49%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	+	0.5792	57.92%
CYP2C8 inhibition	+	0.4466	44.66%
CYP inhibitory promiscuity	-	0.7965	79.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9677	96.77%
Skin irritation	-	0.6281	62.81%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4106	41.06%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8792	87.92%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6306	63.06%
Acute Oral Toxicity (c)	III	0.4609	46.09%
Estrogen receptor binding	+	0.6846	68.46%
Androgen receptor binding	+	0.6815	68.15%
Thyroid receptor binding	+	0.6290	62.90%
Glucocorticoid receptor binding	+	0.7709	77.09%
Aromatase binding	+	0.6979	69.79%
PPAR gamma	-	0.4839	48.39%
Honey bee toxicity	-	0.8053	80.53%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9933	99.33%

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	98.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.05%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.82%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.38%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.90%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.26%	100.00%
CHEMBL4208	P20618	Proteasome component C5	86.00%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.11%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.30%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.26%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.25%	99.23%

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: 54597504
• NPASS: NPC300342
• LOTUS: LTS0253575
• wikiData: Q104990178