(2R,4aS,4bR,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione

Details

• Internal ID: 8301634c-d7ed-4530-a96d-1fba79949fb9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,4aS,4bR,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthrene-1,6-dione
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4=O)C)CCC(C6=O)(C)C7=C(OC=C7)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]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(CC4=O)C)CC[C@](C6=O)(C)C7=C(OC=C7)C)C)C)OC)O
• InChI: InChI=1S/C42H62O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28,30-39,44H,11-12,14,16-20H2,1-9H3/t22-,23-,24+,26-,28+,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,41-,42+/m1/s1
• InChI Key: BUVBZVDGIHUNRS-IQXOMIEESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₁₃
• Molecular Weight: 774.90 g/mol
• Exact Mass: 774.41904203 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 5.11
• H-Bond Acceptor: 13
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	-	0.8612	86.12%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8382	83.82%
OATP2B1 inhibitior	-	0.8658	86.58%
OATP1B1 inhibitior	+	0.8534	85.34%
OATP1B3 inhibitior	-	0.2946	29.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9751	97.51%
P-glycoprotein inhibitior	+	0.7773	77.73%
P-glycoprotein substrate	+	0.6582	65.82%
CYP3A4 substrate	+	0.7369	73.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8333	83.33%
CYP3A4 inhibition	-	0.6598	65.98%
CYP2C9 inhibition	-	0.8331	83.31%
CYP2C19 inhibition	-	0.8908	89.08%
CYP2D6 inhibition	-	0.9444	94.44%
CYP1A2 inhibition	-	0.7248	72.48%
CYP2C8 inhibition	+	0.6219	62.19%
CYP inhibitory promiscuity	-	0.8710	87.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4835	48.35%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9153	91.53%
Skin irritation	-	0.6573	65.73%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	-	0.6948	69.48%
Human Ether-a-go-go-Related Gene inhibition	+	0.7005	70.05%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5378	53.78%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8057	80.57%
Acute Oral Toxicity (c)	I	0.5940	59.40%
Estrogen receptor binding	+	0.8204	82.04%
Androgen receptor binding	+	0.7442	74.42%
Thyroid receptor binding	+	0.5166	51.66%
Glucocorticoid receptor binding	+	0.8051	80.51%
Aromatase binding	+	0.6944	69.44%
PPAR gamma	+	0.7649	76.49%
Honey bee toxicity	-	0.6300	63.00%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9940	99.40%

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	96.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.05%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.57%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.07%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.97%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.37%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.08%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.91%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.01%	97.33%
CHEMBL4208	P20618	Proteasome component C5	84.62%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.44%	94.45%
CHEMBL1871	P10275	Androgen Receptor	82.26%	96.43%
CHEMBL255	P29275	Adenosine A2b receptor	80.62%	98.59%

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 atratum

Cross-Links

• PubChem: 25232560
• NPASS: NPC60291
• LOTUS: LTS0111541
• wikiData: Q104946339