Asperterpene M

Details

• Internal ID: 404a41d3-ed0f-4643-b391-8694ef50cc54
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: methyl (3S,4aR,4bS,6aS,10aS,10bS,12aR)-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydronaphtho[2,1-f]isochromene-4a-carboxylate
• InChI: InChI=1S/C26H34O7/c1-13-11-16-23(5)10-9-17(28)22(3,4)18(23)15(27)12-24(16,6)26(21(31)32-8)19(29)14(2)33-20(30)25(13,26)7/h14,16,18H,1,9-12H2,2-8H3/t14-,16-,18+,23-,24-,25-,26+/m0/s1
• InChI Key: LQQAQOUQLWJDIL-ZHZKRVOISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₇
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.23045342 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Asperterpene M
• BDBM50459495

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	-	0.5765	57.65%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7213	72.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8402	84.02%
OATP1B3 inhibitior	+	0.8866	88.66%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6587	65.87%
P-glycoprotein inhibitior	+	0.7285	72.85%
P-glycoprotein substrate	-	0.7027	70.27%
CYP3A4 substrate	+	0.6545	65.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.5813	58.13%
CYP2C9 inhibition	-	0.9015	90.15%
CYP2C19 inhibition	-	0.7624	76.24%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.6144	61.44%
CYP2C8 inhibition	-	0.6247	62.47%
CYP inhibitory promiscuity	-	0.9280	92.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6825	68.25%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8338	83.38%
Skin irritation	-	0.5955	59.55%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3950	39.50%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5185	51.85%
skin sensitisation	-	0.7316	73.16%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5413	54.13%
Acute Oral Toxicity (c)	III	0.5955	59.55%
Estrogen receptor binding	+	0.6736	67.36%
Androgen receptor binding	+	0.7440	74.40%
Thyroid receptor binding	+	0.6868	68.68%
Glucocorticoid receptor binding	+	0.7231	72.31%
Aromatase binding	+	0.7203	72.03%
PPAR gamma	+	0.6153	61.53%
Honey bee toxicity	-	0.7877	78.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	93.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.10%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.59%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL5028	O14672	ADAM10	84.98%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.83%	93.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.70%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.63%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.78%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.78%	97.33%
CHEMBL2581	P07339	Cathepsin D	81.75%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.59%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590110
• LOTUS: LTS0141010
• wikiData: Q105155671