Mutangin

Details

• Internal ID: aed1bde1-43ce-4212-b6ee-af98608b7e08
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
• SMILES (Canonical): CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H40O11/c1-20-17-27(42-21(2)36)30(44-23(4)38)34(19-41-31(39)24-13-9-7-10-14-24)28(45-32(40)25-15-11-8-12-16-25)18-26-29(43-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1
• InChI Key: DRSUFQXLYTXQGX-HDWLWNEUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₀O₁₁
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.25706209 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.46
• H-Bond Acceptor: 11
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• CHEMBL220589

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.7109	71.09%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7201	72.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8860	88.60%
OATP1B3 inhibitior	+	0.9098	90.98%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9516	95.16%
P-glycoprotein inhibitior	+	0.9332	93.32%
P-glycoprotein substrate	-	0.6445	64.45%
CYP3A4 substrate	+	0.6643	66.43%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	-	0.7333	73.33%
CYP2C9 inhibition	-	0.5496	54.96%
CYP2C19 inhibition	-	0.5618	56.18%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.7861	78.61%
CYP2C8 inhibition	+	0.7123	71.23%
CYP inhibitory promiscuity	-	0.7371	73.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5895	58.95%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8684	86.84%
Skin irritation	-	0.8155	81.55%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8614	86.14%
Micronuclear	-	0.6626	66.26%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8223	82.23%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5732	57.32%
Acute Oral Toxicity (c)	III	0.4882	48.82%
Estrogen receptor binding	+	0.8507	85.07%
Androgen receptor binding	+	0.6833	68.33%
Thyroid receptor binding	+	0.6611	66.11%
Glucocorticoid receptor binding	+	0.7515	75.15%
Aromatase binding	+	0.5983	59.83%
PPAR gamma	+	0.7487	74.87%
Honey bee toxicity	-	0.8169	81.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.58%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.16%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	94.77%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.55%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.90%	94.62%
CHEMBL5028	O14672	ADAM10	84.91%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.77%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.61%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.55%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.03%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%

Plants that contains it

• Achyranthes aspera
• Drimia fugax
• Elaeodendron buchananii
• Garcinia kola
• Leionema bilobum
• Microtropis fokienensis
• Microtropis japonica
• Morus macroura
• Neopringlea integrifolia
• Raphanus raphanistrum
• Rhizophora mangle
• Salix alba
• Schisandra sphaerandra
• Sesbania grandiflora

Cross-Links

• PubChem: 44419602
• NPASS: NPC43241
• LOTUS: LTS0153303
• wikiData: Q104401563