Papyriogenin G

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	5a58d7d1-4957-4a27-b3a1-1b2e78a9d937
Taxonomy	Organoheterocyclic compounds > Lactones > Beta propiolactones
IUPAC Name	(1S,2R,5R,7R,10S,11R,18S,19S,22S)-7,18-dihydroxy-1,2,6,6,10,17,17-heptamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.019,22]tetracosa-12,14-dien-21-one
SMILES (Canonical)	CC1(CC2=C3C=CC4C5(CCC(C(C5CCC4(C3(CCC26C(C1O)OC6=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@@H]6[C@@]5(CC[C@]43C)C(=O)O6)O)(C)C)C)(C)C)O
InChI	InChI=1S/C30H44O4/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18)23(22(25)32)34-24(30)33/h8-9,19-23,31-32H,10-16H2,1-7H3/t19-,20+,21+,22+,23+,27-,28+,29+,30-/m0/s1
InChI Key	GGPUTPVILFAMBK-WWDUYRIUSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₄O₄
Molecular Weight	468.70 g/mol
Exact Mass	468.32395988 g/mol
Topological Polar Surface Area (TPSA)	66.80 Å²
XlogP	5.60
Atomic LogP (AlogP)	5.58
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	0

Synonyms

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67779-71-9

Oleana-11,13(18)-dien-28-oic acid, 3,21,22-trihydroxy-, .beta.-lactone, (3.alpha.,21.alpha.,22.beta.)-

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	-	0.5735	57.35%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7486	74.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.8603	86.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5071	50.71%
BSEP inhibitior	+	0.7682	76.82%
P-glycoprotein inhibitior	-	0.6250	62.50%
P-glycoprotein substrate	-	0.7607	76.07%
CYP3A4 substrate	+	0.6912	69.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.7542	75.42%
CYP2C9 inhibition	-	0.8442	84.42%
CYP2C19 inhibition	-	0.7817	78.17%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.7304	73.04%
CYP2C8 inhibition	-	0.7403	74.03%
CYP inhibitory promiscuity	-	0.9550	95.50%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4969	49.69%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9228	92.28%
Skin irritation	+	0.5491	54.91%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4843	48.43%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7338	73.38%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6923	69.23%
Acute Oral Toxicity (c)	III	0.4684	46.84%
Estrogen receptor binding	+	0.7643	76.43%
Androgen receptor binding	+	0.6886	68.86%
Thyroid receptor binding	+	0.7287	72.87%
Glucocorticoid receptor binding	+	0.8325	83.25%
Aromatase binding	+	0.7093	70.93%
PPAR gamma	+	0.6732	67.32%
Honey bee toxicity	-	0.8184	81.84%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9885	98.85%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.19%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.65%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.82%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.43%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.32%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	87.02%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.85%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	83.85%	90.17%
CHEMBL2581	P07339	Cathepsin D	83.18%	98.95%
CHEMBL1871	P10275	Androgen Receptor	82.71%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.42%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.04%	86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Delphinium cashmerianum

Eriolarynx australis

Guarea guidonia

Gymnosporia acuminata

Halocarpus biformis