CID 139587924

Details

• Internal ID: 40e29666-206b-4c0a-8139-b8b88e661aa5
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 4-[2-[[20-[[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4-oxobutanoic acid
• SMILES (Canonical): CC1C=C(C=C(C=C(C(=O)OC(CC(C(CCC=C(C=CC1OC2C(C(C(C(O2)C)OC)OC(=O)CCC(=O)O)O)C)O)OC)C(C3(C(C(C(C(O3)CC(COC)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)OC)(C)O)C)O)C)O)O)C)C)C
• SMILES (Isomeric): CC1C=C(C=C(C=C(C(=O)OC(CC(C(CCC=C(C=CC1OC2C(C(C(C(O2)C)OC)OC(=O)CCC(=O)O)O)C)O)OC)C(C3(C(C(C(C(O3)CC(COC)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)OC)(C)O)C)O)C)O)O)C)C)C
• InChI: InChI=1S/C62H100O24/c1-31-17-16-18-42(63)45(75-13)27-47(82-59(71)35(5)25-33(3)23-32(2)24-34(4)43(20-19-31)83-60-54(69)56(55(77-15)39(9)80-60)84-49(66)22-21-48(64)65)57(70)62(73)37(7)52(67)36(6)44(86-62)26-41(30-74-12)81-51-29-61(11,72)58(40(10)79-51)85-50-28-46(76-14)53(68)38(8)78-50/h17,19-20,23-25,34,36-47,50-58,60,63,67-70,72-73H,16,18,21-22,26-30H2,1-15H3,(H,64,65)
• InChI Key: DRWCHJCNYGSRJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₂₄
• Molecular Weight: 1229.40 g/mol
• Exact Mass: 1228.66045405 g/mol
• Topological Polar Surface Area (TPSA): 333.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 23
• H-Bond Donor: 8
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5972	59.72%
Caco-2	-	0.8631	86.31%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8393	83.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7953	79.53%
OATP1B3 inhibitior	+	0.8805	88.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	+	0.9755	97.55%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.8468	84.68%
CYP3A4 substrate	+	0.7545	75.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.9174	91.74%
CYP2C9 inhibition	-	0.8882	88.82%
CYP2C19 inhibition	-	0.8979	89.79%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.9283	92.83%
CYP2C8 inhibition	+	0.8055	80.55%
CYP inhibitory promiscuity	-	0.9859	98.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6798	67.98%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8982	89.82%
Skin irritation	-	0.6372	63.72%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.6323	63.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.7985	79.85%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5262	52.62%
skin sensitisation	-	0.8774	87.74%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7403	74.03%
Acute Oral Toxicity (c)	III	0.4943	49.43%
Estrogen receptor binding	+	0.7977	79.77%
Androgen receptor binding	+	0.7187	71.87%
Thyroid receptor binding	+	0.6820	68.20%
Glucocorticoid receptor binding	+	0.8237	82.37%
Aromatase binding	+	0.6574	65.74%
PPAR gamma	+	0.8436	84.36%
Honey bee toxicity	-	0.6104	61.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9146	91.46%

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	99.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.19%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.44%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.41%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	95.82%	91.07%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.31%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	92.93%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.88%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	92.03%	97.33%
CHEMBL340	P08684	Cytochrome P450 3A4	91.66%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	91.28%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.15%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.74%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.00%	99.23%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.60%	91.24%
CHEMBL1902	P62942	FK506-binding protein 1A	88.04%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.88%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.02%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.73%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.38%	93.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.32%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.00%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.76%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.57%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.99%	91.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.23%	83.00%
CHEMBL4208	P20618	Proteasome component C5	82.09%	90.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.45%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587924
• LOTUS: LTS0255347
• wikiData: Q103818668