Scabronine K

Details

• Internal ID: e94ae5df-7407-4a0e-8cd7-4980c21a36a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aS,5aR,10aR)-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
• SMILES (Canonical): CC(CO)C1=C2C3CC=C(CC(=O)C3(CCC2(CC1)CO)C)C=O
• SMILES (Isomeric): C[C@@H](CO)C1=C2[C@H]3CC=C(CC(=O)[C@@]3(CC[C@]2(CC1)CO)C)C=O
• InChI: InChI=1S/C20H28O4/c1-13(10-21)15-5-6-20(12-23)8-7-19(2)16(18(15)20)4-3-14(11-22)9-17(19)24/h3,11,13,16,21,23H,4-10,12H2,1-2H3/t13-,16+,19+,20+/m0/s1
• InChI Key: XQEPJFHJUOQRQV-GSJUVLCZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL1802070

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	+	0.6475	64.75%
Blood Brain Barrier	+	0.5742	57.42%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8465	84.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8388	83.88%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5297	52.97%
BSEP inhibitior	-	0.5617	56.17%
P-glycoprotein inhibitior	-	0.8595	85.95%
P-glycoprotein substrate	-	0.7821	78.21%
CYP3A4 substrate	+	0.5822	58.22%
CYP2C9 substrate	-	0.8204	82.04%
CYP2D6 substrate	-	0.8821	88.21%
CYP3A4 inhibition	-	0.8691	86.91%
CYP2C9 inhibition	-	0.8742	87.42%
CYP2C19 inhibition	-	0.9311	93.11%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	-	0.8641	86.41%
CYP2C8 inhibition	-	0.8236	82.36%
CYP inhibitory promiscuity	-	0.9157	91.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6611	66.11%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.6036	60.36%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4804	48.04%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5592	55.92%
skin sensitisation	-	0.8608	86.08%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6632	66.32%
Acute Oral Toxicity (c)	III	0.6386	63.86%
Estrogen receptor binding	+	0.5498	54.98%
Androgen receptor binding	+	0.5906	59.06%
Thyroid receptor binding	+	0.6431	64.31%
Glucocorticoid receptor binding	+	0.8811	88.11%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5182	51.82%
Honey bee toxicity	-	0.8135	81.35%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9840	98.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.48%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.53%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	90.66%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.36%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.50%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	81.26%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.50%	82.69%

Plants that contains it

• Patrinia scabiosifolia

Cross-Links

• PubChem: 56676668
• NPASS: NPC197763
• LOTUS: LTS0053337
• wikiData: Q77387511