Papyriogenin E

Details

• Internal ID: 6b4ff1d3-4e47-4685-accf-7b04bb341b45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4aR,6aR,6aS,6bR,8aR,10R,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CC2=C3C=CC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC([C@@H](C[C@@]5(CC[C@]43C)C(=O)O)O)(C)C)C)(C)C)O
• InChI: InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,23+,27-,28+,29+,30+/m0/s1
• InChI Key: NSZFSZBDUJELCA-JBJYXYLFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.12
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• NSC784869
• NSC-784869
• 73341-65-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	-	0.5578	55.78%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8681	86.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	-	0.2902	29.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	+	0.7786	77.86%
P-glycoprotein inhibitior	-	0.7948	79.48%
P-glycoprotein substrate	-	0.7109	71.09%
CYP3A4 substrate	+	0.6790	67.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8746	87.46%
CYP3A4 inhibition	-	0.8601	86.01%
CYP2C9 inhibition	-	0.9259	92.59%
CYP2C19 inhibition	-	0.9444	94.44%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9034	90.34%
CYP2C8 inhibition	-	0.6329	63.29%
CYP inhibitory promiscuity	-	0.9328	93.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6729	67.29%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9218	92.18%
Skin irritation	+	0.6556	65.56%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5507	55.07%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.5237	52.37%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5924	59.24%
Acute Oral Toxicity (c)	III	0.8579	85.79%
Estrogen receptor binding	+	0.7605	76.05%
Androgen receptor binding	+	0.6722	67.22%
Thyroid receptor binding	+	0.7007	70.07%
Glucocorticoid receptor binding	+	0.8094	80.94%
Aromatase binding	+	0.6758	67.58%
PPAR gamma	+	0.6534	65.34%
Honey bee toxicity	-	0.8546	85.46%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.55%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.03%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.54%	93.03%
CHEMBL2581	P07339	Cathepsin D	83.79%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.30%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.11%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.50%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.37%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.09%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.90%	82.69%
CHEMBL5028	O14672	ADAM10	80.16%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.13%	97.09%

Plants that contains it

• Amelanchier ovalis
• Anisodus tanguticus
• Aster ageratoides
• Calea pilosa
• Callerya cinerea
• Carlina acanthifolia
• Cineraria geifolia
• Delphinium cashmerianum
• Eriolarynx australis
• Guarea guidonia
• Gymnosporia acuminata
• Halocarpus biformis
• Heuchera cylindrica
• Lawrencella davenportii
• Mussaenda parviflora
• Nepeta multifida
• Osmanthus heterophyllus
• Petrorhagia dubia
• Pilocarpus spicatus
• Piper sanctum
• Plectranthus purpuratus
• Pluchea sagittalis
• Prunus lusitanica
• Ranunculus acris
• Senecio squalidus subsp. rupestris
• Stevia connata
• Tephrosia pumila
• Tephrosia vogelii
• Tetrapanax papyrifer
• Thaminophyllum multiflorum
• Vicia benghalensis
• Walsura tubulata

Cross-Links

• PubChem: 101277261
• NPASS: NPC166709
• LOTUS: LTS0092725
• wikiData: Q105185311