Kushecarpin B

Details

• Internal ID: ed29a637-b9fc-4b79-af17-a2f9626ae785
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (1S,12R,13R,20S)-13,20-dimethoxy-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)OC)OC4=CC5=C(C=C24)OCO5
• SMILES (Isomeric): CO[C@@H]1[C@@H]2[C@H]([C@@]3(CCC(=O)C=C3O1)OC)OC4=CC5=C(C=C24)OCO5
• InChI: InChI=1S/C18H18O7/c1-20-17-15-10-6-12-13(23-8-22-12)7-11(10)24-16(15)18(21-2)4-3-9(19)5-14(18)25-17/h5-7,15-17H,3-4,8H2,1-2H3/t15-,16+,17-,18-/m0/s1
• InChI Key: HBIQAWIIHPPSED-MHORFTMASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₇
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.10525291 g/mol
• Topological Polar Surface Area (TPSA): 72.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.6569	65.69%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7820	78.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6466	64.66%
P-glycoprotein inhibitior	+	0.5878	58.78%
P-glycoprotein substrate	-	0.7903	79.03%
CYP3A4 substrate	+	0.6116	61.16%
CYP2C9 substrate	-	0.8107	81.07%
CYP2D6 substrate	-	0.8209	82.09%
CYP3A4 inhibition	+	0.7149	71.49%
CYP2C9 inhibition	-	0.7245	72.45%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.5216	52.16%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7638	76.38%
CYP inhibitory promiscuity	+	0.6990	69.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4757	47.57%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9291	92.91%
Skin irritation	-	0.7408	74.08%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5207	52.07%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5232	52.32%
skin sensitisation	-	0.7108	71.08%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5604	56.04%
Acute Oral Toxicity (c)	III	0.3631	36.31%
Estrogen receptor binding	+	0.8820	88.20%
Androgen receptor binding	+	0.6498	64.98%
Thyroid receptor binding	-	0.5197	51.97%
Glucocorticoid receptor binding	+	0.8690	86.90%
Aromatase binding	+	0.6238	62.38%
PPAR gamma	+	0.8509	85.09%
Honey bee toxicity	-	0.7836	78.36%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8987	89.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.61%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.90%	93.40%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	94.11%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.60%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.62%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.45%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.40%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.82%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.42%	89.00%
CHEMBL2039	P27338	Monoamine oxidase B	85.31%	92.51%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.96%	80.96%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.61%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.59%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.37%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.85%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.25%	93.04%

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: 10831417
• NPASS: NPC203945
• LOTUS: LTS0140771
• wikiData: Q105025315