Angeloylartabsin

Details

• Internal ID: 8b2fcc83-fadb-46e3-91de-776429bd8a1e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(3S,3aR,4S,6S,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(C2=CCC(=C2C3C1C(C(=O)O3)C)C)(C)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1C[C@](C2=CCC(=C2[C@@H]3[C@@H]1[C@@H](C(=O)O3)C)C)(C)O
• InChI: InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6,8,12,14,16-17,23H,7,9H2,1-5H3/b10-6-/t12-,14-,16+,17+,20-/m0/s1
• InChI Key: ASGYUBOOEJENCP-AURNDOKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.6892	68.92%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5919	59.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7519	75.19%
P-glycoprotein inhibitior	-	0.5875	58.75%
P-glycoprotein substrate	-	0.6593	65.93%
CYP3A4 substrate	+	0.6443	64.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9129	91.29%
CYP3A4 inhibition	-	0.7726	77.26%
CYP2C9 inhibition	-	0.7955	79.55%
CYP2C19 inhibition	-	0.8426	84.26%
CYP2D6 inhibition	-	0.9564	95.64%
CYP1A2 inhibition	-	0.5992	59.92%
CYP2C8 inhibition	-	0.8114	81.14%
CYP inhibitory promiscuity	-	0.9222	92.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4352	43.52%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.8240	82.40%
Skin irritation	-	0.5388	53.88%
Skin corrosion	-	0.9067	90.67%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7463	74.63%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7357	73.57%
skin sensitisation	-	0.7563	75.63%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7388	73.88%
Acute Oral Toxicity (c)	II	0.4516	45.16%
Estrogen receptor binding	+	0.5966	59.66%
Androgen receptor binding	+	0.5531	55.31%
Thyroid receptor binding	+	0.6500	65.00%
Glucocorticoid receptor binding	+	0.6292	62.92%
Aromatase binding	-	0.6979	69.79%
PPAR gamma	-	0.5101	51.01%
Honey bee toxicity	-	0.6976	69.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9430	94.30%

Targets

Proven Targets:

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	96.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.85%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.55%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.95%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.02%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.14%	97.14%

Plants that contains it

• Achillea collina
• Achillea millefolium
• Annona rensoniana
• Archidendron clypearia
• Aristolochia maxima
• Bergenia purpurascens
• Betula pendula subsp. mandshurica
• Bischofia javanica
• Caragana tibetica
• Crataegus sinaica
• Discaria chacaye
• Euphorbia ferganensis
• Gardenia jasminoides
• Isodon rubescens
• Jasminum officinale
• Lasiocephalus ovatus
• Ligularia platyglossa
• Macrotyloma axillare
• Malus asiatica
• Mikania obtusata
• Montrouziera sphaeroidea
• Pimpinella saxifraga
• Polygala myrtifolia
• Polystichum deltodon
• Rhodiola stephani
• Sarcomelicope argyrophylla
• Scrophularia wattii
• Seriphidium vachanicum
• Solanum bahamense
• Tinospora smilacina
• Trigonostemon reidioides
• Tropaeolum speciosum
• Vatica diospyroides

Cross-Links

• PubChem: 101078309
• NPASS: NPC224242
• LOTUS: LTS0099174
• wikiData: Q104917817