(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-13,14-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione

Details

• Internal ID: 76652a6c-0562-4560-808c-a4e22430859c
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-13,14-dihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
• SMILES (Canonical): CC(C)C1=C2C(C3C4C(C(C(C(C4(C2=CC(=O)O1)C)Cl)O)O)(C(=O)O3)C)OC5C(C(CO5)(CO)O)O
• SMILES (Isomeric): CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@H]([C@@H]([C@@]4(C2=CC(=O)O1)C)Cl)O)O)(C(=O)O3)C)O[C@H]5[C@@H]([C@](CO5)(CO)O)O
• InChI: InChI=1S/C24H31ClO11/c1-8(2)13-11-9(5-10(27)34-13)22(3)16-15(14(11)35-20-19(30)24(32,6-26)7-33-20)36-21(31)23(16,4)18(29)12(28)17(22)25/h5,8,12,14-20,26,28-30,32H,6-7H2,1-4H3/t12-,14+,15+,16+,17-,18-,19-,20-,22+,23+,24+/m0/s1
• InChI Key: YIMZOVGRPOUHEX-VRUONDNCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₁ClO₁₁
• Molecular Weight: 530.90 g/mol
• Exact Mass: 530.1554895 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -1.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.62%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.57%	91.07%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.10%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.90%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.39%	96.77%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.73%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.63%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	86.59%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	86.55%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.45%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.33%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.20%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.70%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.98%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.85%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.42%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	81.41%	93.18%

Plants that contains it

• Aesculus hippocastanum
• Capsicum annuum
• Palisota barteri
• Podocarpus macrophyllus

Cross-Links

• PubChem: 11387018
• LOTUS: LTS0186763
• wikiData: Q104667982