(1S,5R,6R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione

Details

• Internal ID: 506d87d2-5136-4a89-9b07-c519c0de93af
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,5R,6R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione
• SMILES (Canonical): CC1C2CC(=O)OC3C24COC(=O)C1(C4C5(C(C3)C(=CC(=O)C5O)C)C)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24COC(=O)[C@@]1([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O
• InChI: InChI=1S/C20H24O7/c1-8-4-12(21)15(23)18(3)10(8)5-13-19-7-26-17(24)20(25,16(18)19)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-16,23,25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,18-,19-,20-/m1/s1
• InChI Key: XCAPDGKSNAMUQC-XRFSQBOSSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.10%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.82%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.53%	85.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.69%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.28%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.25%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.89%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.62%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.19%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.35%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.78%	96.77%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 10317384
• NPASS: NPC194100
• ChEMBL: CHEMBL164428
• LOTUS: LTS0031812
• wikiData: Q104389441