Papyriogenin F

Details

• Internal ID: 943a891f-b9f2-4d28-a20f-4ae2bf66db1b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)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]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)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/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,27-,28+,29+,30+/m0/s1
• InChI Key: YFBQOFTUFLWOHF-BCPBNBAZSA-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): 74.60 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.41
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 76425-50-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	-	0.5575	55.75%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8912	89.12%
OATP2B1 inhibitior	-	0.7119	71.19%
OATP1B1 inhibitior	+	0.8625	86.25%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	+	0.9120	91.20%
P-glycoprotein inhibitior	-	0.7858	78.58%
P-glycoprotein substrate	-	0.8345	83.45%
CYP3A4 substrate	+	0.6563	65.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8538	85.38%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.9604	96.04%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.9296	92.96%
CYP2C8 inhibition	-	0.5917	59.17%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6941	69.41%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.9219	92.19%
Skin irritation	+	0.6462	64.62%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5686	56.86%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	+	0.5247	52.47%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5689	56.89%
Acute Oral Toxicity (c)	III	0.8402	84.02%
Estrogen receptor binding	+	0.7522	75.22%
Androgen receptor binding	+	0.6867	68.67%
Thyroid receptor binding	+	0.6455	64.55%
Glucocorticoid receptor binding	+	0.8437	84.37%
Aromatase binding	+	0.7047	70.47%
PPAR gamma	+	0.6450	64.50%
Honey bee toxicity	-	0.8554	85.54%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9975	99.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.54%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.19%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.91%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.59%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.89%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.49%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.87%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.43%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.30%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.37%	85.30%

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: 102239749
• NPASS: NPC14665
• LOTUS: LTS0047030
• wikiData: Q105347496