Sarcodonin I

Details

• Internal ID: 62fed7d0-5d93-40f8-9357-63600a15eb24
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aS,5aR,6S)-6-hydroxy-3a-(hydroxymethyl)-1-[(2S)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
• 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/h3-4,11,13,17,21,23-24H,5-10,12H2,1-2H3/t13-,17+,19-,20-/m1/s1
• InChI Key: LYWUSVMTERQURN-ISJOWMGUSA-N
• Popularity: 3 references 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): 77.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• Sarcodonins I
• CHEMBL2012243

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.6718	67.18%
Blood Brain Barrier	+	0.5324	53.24%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7416	74.16%
OATP2B1 inhibitior	-	0.8647	86.47%
OATP1B1 inhibitior	+	0.8156	81.56%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5194	51.94%
BSEP inhibitior	-	0.5882	58.82%
P-glycoprotein inhibitior	-	0.8805	88.05%
P-glycoprotein substrate	-	0.6094	60.94%
CYP3A4 substrate	+	0.5899	58.99%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.8774	87.74%
CYP2C19 inhibition	-	0.9119	91.19%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.8881	88.81%
CYP2C8 inhibition	-	0.7541	75.41%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6515	65.15%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9381	93.81%
Skin irritation	-	0.5792	57.92%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6462	64.62%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5348	53.48%
skin sensitisation	-	0.8350	83.50%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7699	76.99%
Acute Oral Toxicity (c)	III	0.6713	67.13%
Estrogen receptor binding	+	0.5701	57.01%
Androgen receptor binding	+	0.5239	52.39%
Thyroid receptor binding	+	0.7022	70.22%
Glucocorticoid receptor binding	+	0.8009	80.09%
Aromatase binding	-	0.5068	50.68%
PPAR gamma	+	0.5546	55.46%
Honey bee toxicity	-	0.8649	86.49%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9645	96.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.77%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.52%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.95%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.87%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.39%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.12%	97.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70693666
• LOTUS: LTS0035872
• wikiData: Q75068894