Papyriogenin B

Details

• Internal ID: a16761d7-927c-4920-88ca-ee9d8f4cbc72
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aR,6aR,6bS,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CC=C4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC1=O)C(=O)O)C)C)(C)C)C)C
• SMILES (Isomeric): C[C@]12CCC(=O)C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)C)(C)C
• InChI: InChI=1S/C30H42O4/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/h8-9,19-20H,10-17H2,1-7H3,(H,33,34)/t19-,20-,27-,28+,29+,30+/m0/s1
• InChI Key: LQDXXKMHFSMXHG-CJBFYXBYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₄
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.30830982 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 6.54
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 64854-67-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	-	0.5244	52.44%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9053	90.53%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8524	85.24%
OATP1B3 inhibitior	-	0.5314	53.14%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5679	56.79%
BSEP inhibitior	+	0.9780	97.80%
P-glycoprotein inhibitior	-	0.4617	46.17%
P-glycoprotein substrate	-	0.7380	73.80%
CYP3A4 substrate	+	0.6454	64.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8844	88.44%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.9337	93.37%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.8438	84.38%
CYP2C8 inhibition	+	0.5084	50.84%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6764	67.64%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.9102	91.02%
Skin irritation	+	0.6407	64.07%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5122	51.22%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.5363	53.63%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5174	51.74%
Acute Oral Toxicity (c)	III	0.8104	81.04%
Estrogen receptor binding	+	0.7418	74.18%
Androgen receptor binding	+	0.7068	70.68%
Thyroid receptor binding	+	0.7814	78.14%
Glucocorticoid receptor binding	+	0.8136	81.36%
Aromatase binding	+	0.7458	74.58%
PPAR gamma	+	0.7372	73.72%
Honey bee toxicity	-	0.7792	77.92%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.82%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.38%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.16%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.01%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.88%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.29%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.75%	90.17%
CHEMBL2581	P07339	Cathepsin D	80.74%	98.95%

Plants that contains it

• Tetrapanax papyrifer

Cross-Links

• PubChem: 101967007
• NPASS: NPC165182