Kushecarpin C

Details

• Internal ID: e8a6eba5-e00e-49e8-9cd2-733a6fce2942
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (1S,12R,13S,20S)-13-hydroxy-20-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,17-tetraen-16-one
• SMILES (Canonical): COC1C2C(C3(CCC(=O)C=C3O1)O)OC4=CC5=C(C=C24)OCO5
• SMILES (Isomeric): CO[C@@H]1[C@@H]2[C@H]([C@]3(CCC(=O)C=C3O1)O)OC4=CC5=C(C=C24)OCO5
• InChI: InChI=1S/C17H16O7/c1-20-16-14-9-5-11-12(22-7-21-11)6-10(9)23-15(14)17(19)3-2-8(18)4-13(17)24-16/h4-6,14-16,19H,2-3,7H2,1H3/t14-,15+,16-,17+/m0/s1
• InChI Key: AYFTZTXHBKWDOO-VVLHAWIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 83.40 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	-	0.6697	66.97%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8420	84.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4811	48.11%
P-glycoprotein inhibitior	-	0.6045	60.45%
P-glycoprotein substrate	-	0.8193	81.93%
CYP3A4 substrate	+	0.6079	60.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8286	82.86%
CYP3A4 inhibition	+	0.6243	62.43%
CYP2C9 inhibition	-	0.6904	69.04%
CYP2C19 inhibition	-	0.5471	54.71%
CYP2D6 inhibition	-	0.5415	54.15%
CYP1A2 inhibition	-	0.6058	60.58%
CYP2C8 inhibition	-	0.7863	78.63%
CYP inhibitory promiscuity	-	0.6458	64.58%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4546	45.46%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.7437	74.37%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7888	78.88%
Micronuclear	-	0.5167	51.67%
Hepatotoxicity	+	0.5232	52.32%
skin sensitisation	-	0.7262	72.62%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4753	47.53%
Acute Oral Toxicity (c)	III	0.3766	37.66%
Estrogen receptor binding	+	0.8929	89.29%
Androgen receptor binding	+	0.6300	63.00%
Thyroid receptor binding	-	0.5831	58.31%
Glucocorticoid receptor binding	+	0.8044	80.44%
Aromatase binding	+	0.6782	67.82%
PPAR gamma	+	0.8306	83.06%
Honey bee toxicity	-	0.8237	82.37%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.6469	64.69%

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	97.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.75%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.22%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.95%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.30%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.29%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.44%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.63%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.54%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.49%	94.80%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.01%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.92%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.66%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.86%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.85%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.43%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.71%	90.71%

Plants that contains it

• Asimina parviflora
• Atraphaxis spinosa
• Baccharis neglecta
• Centaurea cuneifolia subsp. cuneifolia
• Chondrodendron tomentosum
• Clerodendrum bungei
• Diospyros ebenum
• Embelia parviflora
• Embelia schimperi
• Ephedra sinica
• Epilobium hirsutum
• Erysimum leptophyllum
• Erythrina melanacantha
• Esenbeckia leiocarpa
• Euphorbia jolkinii
• Faramea multiflora
• Gymnocalycium schickendantzii
• Haplophyllum obtusifolium
• Helichrysum tenuifolium
• Hypericum styphelioides
• Linnaea chinensis
• Lythrum salicaria
• Monsonia senegalensis
• Myrica rubra
• Onopordum acanthium
• Pancratium sickenbergeri
• Pinalia anomala
• Piper regnellii
• Plathymenia reticulata
• Pteridium esculentum
• Simarouba glauca
• Sophora flavescens
• Stenocereus laevigatus
• Syzygium polycephaloides
• Varronia leucocephala
• Vellozia nanuzae
• Vernonanthura fagifolia

Cross-Links

• PubChem: 10496772
• NPASS: NPC33159
• LOTUS: LTS0199613
• wikiData: Q104921070