Castanopsone

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	15fd8c84-7077-4329-9e18-116cd4c9a71f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=O)CC(C5(C)C)O)C)C)C2C1)C)C)C
SMILES (Isomeric)	C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=O)C[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
InChI	InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-23,31H,10-18H2,1-8H3/t20-,21-,22-,23-,27+,28+,29+,30-/m0/s1
InChI Key	LZPGYZAPTONPJS-YEGDJMBSSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₂
Molecular Weight	440.70 g/mol
Exact Mass	440.365430770 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	7.90
Atomic LogP (AlogP)	7.35
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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Olean-12-en-1-one, 3-hydroxy-, (3.beta.)-

66088-17-3

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	+	1.0000	100.00%
Caco-2	+	0.5817	58.17%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6830	68.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8788	87.88%
OATP1B3 inhibitior	+	0.9780	97.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.8867	88.67%
P-glycoprotein inhibitior	-	0.7398	73.98%
P-glycoprotein substrate	-	0.8374	83.74%
CYP3A4 substrate	+	0.6457	64.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7781	77.81%
CYP3A4 inhibition	-	0.8914	89.14%
CYP2C9 inhibition	-	0.8533	85.33%
CYP2C19 inhibition	-	0.6370	63.70%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	-	0.7944	79.44%
CYP2C8 inhibition	-	0.7267	72.67%
CYP inhibitory promiscuity	-	0.8810	88.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5011	50.11%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9014	90.14%
Skin irritation	+	0.6648	66.48%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3606	36.06%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6820	68.20%
skin sensitisation	+	0.5151	51.51%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5779	57.79%
Acute Oral Toxicity (c)	III	0.6854	68.54%
Estrogen receptor binding	+	0.8202	82.02%
Androgen receptor binding	+	0.6859	68.59%
Thyroid receptor binding	+	0.7112	71.12%
Glucocorticoid receptor binding	+	0.8642	86.42%
Aromatase binding	+	0.7334	73.34%
PPAR gamma	+	0.6422	64.22%
Honey bee toxicity	-	0.8633	86.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9833	98.33%

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	94.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.53%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.34%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.62%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.56%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.47%	82.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.50%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.10%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.63%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.63%	92.94%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.30%	94.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.93%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	80.72%	90.17%
CHEMBL4302	P08183	P-glycoprotein 1	80.57%	92.98%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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