Cinatratoside B

Details

• Internal ID: e9cc71b7-6f2b-41e1-897d-e51b671e0ddb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (4S,5R,8S,13R,16S,19R,22R)-8-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(CO8)OC(=O)C6CC=C5C4)C)C)C)C)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@H]4CC[C@@]5([C@H]6CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC(=O)[C@@H]6CC=C5C4)C)C)C)C)OC)O
• InChI: InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21+,22+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-/m0/s1
• InChI Key: UTQDRWSHVALSEO-MXHUJVEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₁₄
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.41395665 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 14
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8323	83.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8534	85.34%
OATP1B3 inhibitior	+	0.9719	97.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9315	93.15%
P-glycoprotein inhibitior	+	0.7519	75.19%
P-glycoprotein substrate	+	0.7252	72.52%
CYP3A4 substrate	+	0.7391	73.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.8476	84.76%
CYP2C9 inhibition	-	0.9148	91.48%
CYP2C19 inhibition	-	0.9613	96.13%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.8823	88.23%
CYP2C8 inhibition	+	0.5859	58.59%
CYP inhibitory promiscuity	-	0.9502	95.02%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4604	46.04%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9178	91.78%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7138	71.38%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5552	55.52%
skin sensitisation	-	0.8945	89.45%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7504	75.04%
Acute Oral Toxicity (c)	I	0.5334	53.34%
Estrogen receptor binding	+	0.8082	80.82%
Androgen receptor binding	+	0.7276	72.76%
Thyroid receptor binding	-	0.5582	55.82%
Glucocorticoid receptor binding	+	0.7570	75.70%
Aromatase binding	+	0.6749	67.49%
PPAR gamma	+	0.7574	75.74%
Honey bee toxicity	-	0.6350	63.50%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9456	94.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.95%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.66%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.80%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.37%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.93%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	91.87%	95.00%
CHEMBL2581	P07339	Cathepsin D	91.38%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.55%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.62%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.88%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.49%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.92%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.85%	92.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.74%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.86%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.17%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.57%	93.40%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.42%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.89%	94.33%
CHEMBL5028	O14672	ADAM10	80.28%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.24%	100.00%

Plants that contains it

• Agave cocui
• Campanula hypopolia
• Chasmanthera dependens
• Corydalis pallida
• Crepis czerepanovii
• Cylindropuntia leptocaulis
• Drimia calcarata
• Hemionitis doryopteris
• Homalolepis cuneata
• Huperzia selago
• Hymenoxys grandiflora
• Ipomoea corymbosa
• Kielmeyera rubriflora
• Larix lyallii
• Maackia floribunda
• Meliosma simplicifolia subsp. pungens
• Oroxylum indicum
• Osteospermum microcarpum subsp. microcarpum
• Philadelphus coronarius
• Polygala fruticosa
• Pterocarpus macrocarpus
• Scandix pecten-veneris
• Senecio miser
• Sorbaria kirilowii
• Steirodiscus tagetes
• Syzygium levinei
• Thalictrum podocarpum
• Trichilia catigua
• Ventilago madraspatana
• Vincetoxicum amplexicaule
• Vincetoxicum atratum

Cross-Links

• PubChem: 21632982
• NPASS: NPC226284
• LOTUS: LTS0187881
• wikiData: Q105279004