Neocalycopteron

Details

• Internal ID: c45d4e58-7a06-4469-aee9-0b6f653d6c0c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans
• IUPAC Name: (1R,5S,7R,13R,20R)-5-hydroxy-10,11,13,14,15-pentamethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one
• InChI: InChI=1S/C35H34O10/c1-38-30-26-28(25-22(36)18-24(20-14-10-7-11-15-20)43-29(25)32(30)40-3)45-35-21(16-17-23(44-35)19-12-8-6-9-13-19)27(37)31(39-2)33(41-4)34(26,35)42-5/h6-16,22-24,36H,17-18H2,1-5H3/t22-,23+,24+,34+,35+/m0/s1
• InChI Key: CAPJLGPKGOVWIU-YIYLECCTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄O₁₀
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.21519728 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 5.37
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• CHEMBL1685072
• BDBM50338979

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	-	0.7036	70.36%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7636	76.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.8957	89.57%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9970	99.70%
P-glycoprotein inhibitior	+	0.8750	87.50%
P-glycoprotein substrate	-	0.5566	55.66%
CYP3A4 substrate	+	0.6709	67.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8011	80.11%
CYP3A4 inhibition	+	0.7234	72.34%
CYP2C9 inhibition	-	0.7349	73.49%
CYP2C19 inhibition	+	0.5082	50.82%
CYP2D6 inhibition	-	0.8404	84.04%
CYP1A2 inhibition	-	0.8804	88.04%
CYP2C8 inhibition	+	0.6721	67.21%
CYP inhibitory promiscuity	+	0.5181	51.81%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.6595	65.95%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9056	90.56%
Skin irritation	-	0.7273	72.73%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6857	68.57%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7935	79.35%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5275	52.75%
Acute Oral Toxicity (c)	II	0.3840	38.40%
Estrogen receptor binding	+	0.8363	83.63%
Androgen receptor binding	+	0.7633	76.33%
Thyroid receptor binding	+	0.6722	67.22%
Glucocorticoid receptor binding	+	0.8463	84.63%
Aromatase binding	+	0.5461	54.61%
PPAR gamma	+	0.8115	81.15%
Honey bee toxicity	-	0.7800	78.00%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9595	95.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.19%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.46%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.78%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.70%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.80%	93.56%
CHEMBL2581	P07339	Cathepsin D	86.07%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.68%	94.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.95%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.81%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10394010
• LOTUS: LTS0240451
• wikiData: Q104951714