Simpterpenoid A

Details

• Internal ID: 2545793f-8bde-414b-8cc1-f3010e53fc7a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-formyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate
• InChI: InChI=1S/C27H36O7/c1-15-13-20-25(7,27(16(15)2,23(32)33-8)22(31)17(3)29)11-9-19-24(5,6)21(34-18(4)30)10-12-26(19,20)14-28/h13-14,19,21H,9-12H2,1-8H3/t19-,21+,25+,26+,27+/m1/s1
• InChI Key: NTILUGQMUZBHBH-GZDNXMLJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₇
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.24610348 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• Simpterpenoid A
• BDBM50590319

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8283	82.83%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.7349	73.49%
OATP1B3 inhibitior	+	0.9294	92.94%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7799	77.99%
P-glycoprotein inhibitior	+	0.7346	73.46%
P-glycoprotein substrate	-	0.6372	63.72%
CYP3A4 substrate	+	0.6840	68.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.7518	75.18%
CYP2C9 inhibition	-	0.8202	82.02%
CYP2C19 inhibition	-	0.8261	82.61%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.7942	79.42%
CYP2C8 inhibition	-	0.5694	56.94%
CYP inhibitory promiscuity	-	0.9318	93.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8963	89.63%
Carcinogenicity (trinary)	Non-required	0.5972	59.72%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.5822	58.22%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3690	36.90%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.7717	77.17%
skin sensitisation	-	0.7235	72.35%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6395	63.95%
Acute Oral Toxicity (c)	III	0.5614	56.14%
Estrogen receptor binding	+	0.7969	79.69%
Androgen receptor binding	+	0.7511	75.11%
Thyroid receptor binding	+	0.7542	75.42%
Glucocorticoid receptor binding	+	0.8091	80.91%
Aromatase binding	+	0.7274	72.74%
PPAR gamma	+	0.7017	70.17%
Honey bee toxicity	-	0.7783	77.83%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	95.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.23%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.51%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.18%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.02%	98.95%
CHEMBL5028	O14672	ADAM10	83.63%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.79%	85.14%
CHEMBL1871	P10275	Androgen Receptor	81.16%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.16%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.42%	91.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.28%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591134
• LOTUS: LTS0029443
• wikiData: Q105185469